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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/trnI-80eb61df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/trnI-80eb61df/inputs/seq.fa: 1 curr_seq: _AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUGAGGUGCCUGAUUAAAGGGUUAUUUUGAUAGAAUAAAUUAUGUAAUAAAAUUACCCUCAUUA 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..(((......))).(((((.......))))).....(((((...))))))))))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 26, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 25, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 5, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 4, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 3, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 2, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 1, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 0, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (S_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: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (S_DIST_RNA) chem. 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: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (S_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: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (S_DIST_RNA) chem. 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: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (S_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: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (S_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: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (S_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: 412.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 412.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350980 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 676.968 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -499.863533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.863533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069965 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -121.974 Base-Backbone interact. energy: -1.737 local terms energy: -163.037268 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 11.206 (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: 2 Temperature: 0.950000 Total energy: -514.831349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940235 (E_RNA) where: Base-Base interactions energy: -339.354 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.542 local terms energy: -185.044209 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. 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: -507.261685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.261685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400709 (E_RNA) where: Base-Base interactions energy: -333.883 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.427 local terms energy: -183.090583 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 10.139 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -465.374925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.374925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.521558 (E_RNA) where: Base-Base interactions energy: -306.636 where: short stacking energy: -126.120 Base-Backbone interact. energy: 1.066 local terms energy: -165.951394 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 6.147 (S_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: -438.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.999366 (E_RNA) where: Base-Base interactions energy: -305.322 where: short stacking energy: -102.903 Base-Backbone interact. energy: -1.069 local terms energy: -140.608578 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. 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: -416.010176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.010176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.833612 (E_RNA) where: Base-Base interactions energy: -275.061 where: short stacking energy: -99.967 Base-Backbone interact. energy: -0.302 local terms energy: -149.470251 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 8.823 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -376.293518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.293518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.736743 (E_RNA) where: Base-Base interactions energy: -254.555 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.403 local terms energy: -130.778698 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 9.443 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -437.966767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.966767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.623726 (E_RNA) where: Base-Base interactions energy: -284.644 where: short stacking energy: -109.340 Base-Backbone interact. energy: -1.672 local terms energy: -158.308388 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 6.657 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -322.186502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.576742 (E_RNA) where: Base-Base interactions energy: -230.253 where: short stacking energy: -79.731 Base-Backbone interact. energy: -2.799 local terms energy: -109.524317 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 20.390 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -402.510904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.510904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.860435 (E_RNA) where: Base-Base interactions energy: -280.312 where: short stacking energy: -90.901 Base-Backbone interact. energy: -1.162 local terms energy: -127.386989 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 6.350 (S_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: -550.017310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.017310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006396 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -141.939 Base-Backbone interact. energy: 0.502 local terms energy: -168.177324 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. 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: -552.936655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928556 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -126.668 Base-Backbone interact. energy: 0.254 local terms energy: -185.723363 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 4.992 (S_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: -534.965787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.965787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894540 (E_RNA) where: Base-Base interactions energy: -382.163 where: short stacking energy: -124.955 Base-Backbone interact. energy: -1.927 local terms energy: -158.804662 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 7.929 (S_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: 3 Temperature: 1.050000 Total energy: -495.401792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.460231 (E_RNA) where: Base-Base interactions energy: -325.326 where: short stacking energy: -120.694 Base-Backbone interact. energy: -0.931 local terms energy: -176.203307 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -542.398896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.510752 (E_RNA) where: Base-Base interactions energy: -361.191 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.739 local terms energy: -183.580513 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 3.112 (S_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: -587.211232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580988 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -150.608 Base-Backbone interact. energy: -1.913 local terms energy: -178.025224 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -39.643 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -442.814765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.814765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.388326 (E_RNA) where: Base-Base interactions energy: -299.891 where: short stacking energy: -105.051 Base-Backbone interact. energy: -1.067 local terms energy: -146.431076 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 4.574 (S_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: -512.381127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.381127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054830 (E_RNA) where: Base-Base interactions energy: -347.253 where: short stacking energy: -126.965 Base-Backbone interact. energy: -1.279 local terms energy: -167.522703 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -36.872 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -443.888323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.888323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.832886 (E_RNA) where: Base-Base interactions energy: -295.281 where: short stacking energy: -110.197 Base-Backbone interact. energy: -1.198 local terms energy: -152.353908 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 4.945 (S_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: -415.491874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.491874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.244540 (E_RNA) where: Base-Base interactions energy: -282.922 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.119 local terms energy: -137.204338 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 4.753 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -575.271222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734465 (E_RNA) where: Base-Base interactions energy: -391.447 where: short stacking energy: -148.768 Base-Backbone interact. energy: -3.736 local terms energy: -186.551734 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 6.463 (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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -555.090037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.929622 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -141.786 Base-Backbone interact. energy: -1.969 local terms energy: -183.727268 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 5.840 (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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -548.129820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136754 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.975 local terms energy: -179.985682 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 7.007 (S_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: 4 Temperature: 1.050000 Total energy: -522.257524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.257524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.185773 (E_RNA) where: Base-Base interactions energy: -372.957 where: short stacking energy: -137.327 Base-Backbone interact. energy: -1.645 local terms energy: -157.583411 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 9.928 (S_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: -620.029940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.029940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.498953 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -154.907 Base-Backbone interact. energy: -1.223 local terms energy: -196.043357 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.125 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -552.727856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.727856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.860449 (E_RNA) where: Base-Base interactions energy: -368.073 where: short stacking energy: -134.668 Base-Backbone interact. energy: -1.465 local terms energy: -184.322571 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -38.461 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -560.768734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664161 (E_RNA) where: Base-Base interactions energy: -372.390 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.454 local terms energy: -191.820181 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. 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: -429.669481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.669481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.916665 (E_RNA) where: Base-Base interactions energy: -293.447 where: short stacking energy: -108.096 Base-Backbone interact. energy: 0.197 local terms energy: -142.665983 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 6.247 (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: 4 Temperature: 1.300000 Total energy: -497.764444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.764444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.568430 (E_RNA) where: Base-Base interactions energy: -353.963 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.496 local terms energy: -145.109776 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 1.804 (S_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: -464.742890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.742890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.270384 (E_RNA) where: Base-Base interactions energy: -311.501 where: short stacking energy: -111.799 Base-Backbone interact. energy: -3.946 local terms energy: -156.822988 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 7.527 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -589.400907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.400907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128163 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -145.659 Base-Backbone interact. energy: -1.688 local terms energy: -171.615746 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. 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: -575.421693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025894 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -149.814 Base-Backbone interact. energy: -1.711 local terms energy: -174.716851 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -41.857 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -575.862852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.497865 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -134.262 Base-Backbone interact. energy: -2.267 local terms energy: -196.808118 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 3.635 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -638.656145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.656145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.467741 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.769 local terms energy: -191.448336 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -51.264 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -513.759363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.759363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.416165 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.764 local terms energy: -160.571922 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -30.398 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -583.702771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.151558 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -153.900 Base-Backbone interact. energy: -1.554 local terms energy: -180.958668 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -43.774 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -564.196354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806494 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -134.142 Base-Backbone interact. energy: 0.892 local terms energy: -179.359505 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -33.892 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -558.050746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665840 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.771 local terms energy: -173.405012 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -31.244 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -496.699052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.802667 (E_RNA) where: Base-Base interactions energy: -340.310 where: short stacking energy: -130.845 Base-Backbone interact. energy: -0.802 local terms energy: -160.690629 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -38.509 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -514.182566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.182566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.866628 (E_RNA) where: Base-Base interactions energy: -352.752 where: short stacking energy: -131.617 Base-Backbone interact. energy: -1.197 local terms energy: -162.917037 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. 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: -604.061967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.061967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.512143 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -144.166 Base-Backbone interact. energy: -1.802 local terms energy: -195.572898 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 4.450 (S_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: -581.162076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039565 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -168.512 Base-Backbone interact. energy: -2.296 local terms energy: -173.651141 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 9.877 (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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -672.791745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.791745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.683373 (E_RNA) where: Base-Base interactions energy: -452.469 where: short stacking energy: -183.653 Base-Backbone interact. energy: -0.557 local terms energy: -221.657738 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -58.656 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -567.047474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540755 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -131.755 Base-Backbone interact. energy: 1.121 local terms energy: -185.745774 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -41.646 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -624.143738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.143738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.739698 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -166.559 Base-Backbone interact. energy: -1.344 local terms energy: -187.986430 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -545.952316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.952316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999137 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -152.016 Base-Backbone interact. energy: 0.570 local terms energy: -160.335563 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 4.047 (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: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -584.048888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027255 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -144.460 Base-Backbone interact. energy: 0.429 local terms energy: -189.198212 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -46.488 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: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -572.404701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806545 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -151.682 Base-Backbone interact. energy: -1.431 local terms energy: -183.858759 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -575.541092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.271896 (E_RNA) where: Base-Base interactions energy: -405.931 where: short stacking energy: -143.162 Base-Backbone interact. energy: 0.697 local terms energy: -171.038670 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -39.491 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -483.832340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.832340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.056189 (E_RNA) where: Base-Base interactions energy: -331.253 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.368 local terms energy: -154.434600 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -37.687 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -615.764815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.764815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.100870 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -179.831 Base-Backbone interact. energy: -0.680 local terms energy: -199.137533 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. 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: -699.037840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.037840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.829410 (E_RNA) where: Base-Base interactions energy: -492.326 where: short stacking energy: -195.884 Base-Backbone interact. energy: -1.053 local terms energy: -206.450110 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -57.508 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -576.025081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.025081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116439 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -147.550 Base-Backbone interact. energy: 2.679 local terms energy: -171.734198 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -26.302 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: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -650.085594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.085594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.850296 (E_RNA) where: Base-Base interactions energy: -459.049 where: short stacking energy: -181.087 Base-Backbone interact. energy: 1.975 local terms energy: -193.776696 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.765 (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: 7 Temperature: 1.100000 Total energy: -542.878121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557772 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -127.350 Base-Backbone interact. energy: -1.110 local terms energy: -158.293580 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 3.680 (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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -632.634488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.634488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.635283 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -159.411 Base-Backbone interact. energy: 0.660 local terms energy: -201.486570 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -47.976 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -536.549894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.944621 (E_RNA) where: Base-Base interactions energy: -374.707 where: short stacking energy: -132.718 Base-Backbone interact. energy: 1.276 local terms energy: -167.513958 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 4.395 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -589.367261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924643 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.761 local terms energy: -196.000887 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -45.151 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -545.008534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031078 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -144.496 Base-Backbone interact. energy: 4.300 local terms energy: -166.921623 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -37.265 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -487.832582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.832582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.254319 (E_RNA) where: Base-Base interactions energy: -338.431 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.303 local terms energy: -152.519807 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 3.422 (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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -711.419735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.419735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.719146 (E_RNA) where: Base-Base interactions energy: -506.824 where: short stacking energy: -188.477 Base-Backbone interact. energy: -1.231 local terms energy: -203.663580 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -56.485 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -636.905971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.905971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.631124 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -146.925 Base-Backbone interact. energy: 0.442 local terms energy: -197.402218 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -34.261 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: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -663.211681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.211681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.734318 (E_RNA) where: Base-Base interactions energy: -456.011 where: short stacking energy: -177.747 Base-Backbone interact. energy: -1.790 local terms energy: -205.933096 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -53.292 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -548.227307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.024369 (E_RNA) where: Base-Base interactions energy: -383.342 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.607 local terms energy: -172.074659 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. 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: -618.653845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.653845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.086977 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.706 local terms energy: -201.176300 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -50.996 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -545.775071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.775071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.251443 (E_RNA) where: Base-Base interactions energy: -376.524 where: short stacking energy: -151.465 Base-Backbone interact. energy: 0.059 local terms energy: -171.786571 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -41.963 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -594.052456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791041 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.963 local terms energy: -185.566642 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.515 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: 8 Temperature: 1.250000 Total energy: -558.242123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.242123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313154 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -141.583 Base-Backbone interact. energy: 2.339 local terms energy: -177.474220 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 2.071 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -555.002035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708324 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -159.419 Base-Backbone interact. energy: -1.091 local terms energy: -159.572476 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.706 (S_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: 8 Temperature: 1.350000 Total energy: -501.705868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.803173 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -139.058 Base-Backbone interact. energy: -1.272 local terms energy: -141.209045 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -29.156 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: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -715.049613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.049613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.869103 (E_RNA) where: Base-Base interactions energy: -511.538 where: short stacking energy: -181.234 Base-Backbone interact. energy: -0.352 local terms energy: -203.979029 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -51.875 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: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -691.406800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.406800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.152627 (E_RNA) where: Base-Base interactions energy: -475.608 where: short stacking energy: -181.551 Base-Backbone interact. energy: -1.855 local terms energy: -214.689451 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -618.571813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.571813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.458664 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.961 local terms energy: -176.943454 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -35.829 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -650.650617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.650617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.044892 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -172.929 Base-Backbone interact. energy: -1.087 local terms energy: -204.837035 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -51.366 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -564.085983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945375 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.237 local terms energy: -182.591138 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 2.859 (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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -606.115922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192327 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -142.580 Base-Backbone interact. energy: 0.473 local terms energy: -191.758486 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -33.982 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -528.937957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347334 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -132.516 Base-Backbone interact. energy: -2.133 local terms energy: -171.983945 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -36.313 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: 9 Temperature: 1.250000 Total energy: -564.297317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389491 (E_RNA) where: Base-Base interactions energy: -388.305 where: short stacking energy: -152.750 Base-Backbone interact. energy: 0.902 local terms energy: -178.985872 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -45.856 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -534.750576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.750576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.088571 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -131.091 Base-Backbone interact. energy: 0.471 local terms energy: -165.822719 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -36.532 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -521.598816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.258543 (E_RNA) where: Base-Base interactions energy: -357.571 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.377 local terms energy: -165.310835 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -35.598 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: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -712.406166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.406166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.976507 (E_RNA) where: Base-Base interactions energy: -486.785 where: short stacking energy: -194.036 Base-Backbone interact. energy: -0.595 local terms energy: -225.596568 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -57.112 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -701.961163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.961163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.183008 (E_RNA) where: Base-Base interactions energy: -491.195 where: short stacking energy: -175.194 Base-Backbone interact. energy: -0.012 local terms energy: -211.976765 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -56.154 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: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -684.585800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.585800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.332243 (E_RNA) where: Base-Base interactions energy: -473.886 where: short stacking energy: -169.047 Base-Backbone interact. energy: -2.621 local terms energy: -208.825050 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -602.106352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.106352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184951 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.644 local terms energy: -192.071292 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -630.694813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.694813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.446363 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -170.275 Base-Backbone interact. energy: 0.530 local terms energy: -197.344225 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -49.537 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -555.772547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.772547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957874 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.697 local terms energy: -172.651576 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -32.493 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: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -608.728558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.728558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857618 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -159.755 Base-Backbone interact. energy: 0.085 local terms energy: -175.425608 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.129 (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: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -503.687836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.687836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.352782 (E_RNA) where: Base-Base interactions energy: -341.912 where: short stacking energy: -127.272 Base-Backbone interact. energy: -2.243 local terms energy: -163.197623 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -26.314 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -538.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510345 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -136.923 Base-Backbone interact. energy: -2.398 local terms energy: -160.424348 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.969 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -521.048545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.048545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367844 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -138.773 Base-Backbone interact. energy: 0.738 local terms energy: -144.121223 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 1.319 (S_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: 11 Temperature: 0.900000 Total energy: -713.885366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.885366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.264896 (E_RNA) where: Base-Base interactions energy: -486.951 where: short stacking energy: -190.643 Base-Backbone interact. energy: -0.783 local terms energy: -226.531311 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -55.847 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: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -696.516947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.516947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.279420 (E_RNA) where: Base-Base interactions energy: -479.698 where: short stacking energy: -178.323 Base-Backbone interact. energy: -2.666 local terms energy: -214.914895 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -49.736 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: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -683.572795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.572795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.369924 (E_RNA) where: Base-Base interactions energy: -456.413 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.736 local terms energy: -227.220612 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.797 (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: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -641.518830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.518830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.978035 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.153 local terms energy: -188.504921 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -34.730 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -575.596107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011843 (E_RNA) where: Base-Base interactions energy: -394.513 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.696 local terms energy: -186.802641 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -44.271 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -646.134656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.134656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.545388 (E_RNA) where: Base-Base interactions energy: -441.842 where: short stacking energy: -159.884 Base-Backbone interact. energy: -3.301 local terms energy: -201.402571 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -53.402 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -532.445975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.445975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.672553 (E_RNA) where: Base-Base interactions energy: -351.277 where: short stacking energy: -129.451 Base-Backbone interact. energy: -1.395 local terms energy: -183.999673 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 4.227 (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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -535.004993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.004993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.875971 (E_RNA) where: Base-Base interactions energy: -371.029 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.212 local terms energy: -166.635545 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -46.685 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: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -484.667051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.667051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.825489 (E_RNA) where: Base-Base interactions energy: -341.539 where: short stacking energy: -119.740 Base-Backbone interact. energy: 0.010 local terms energy: -147.296558 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 4.158 (S_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: 11 Temperature: 1.350000 Total energy: -515.088715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422637 (E_RNA) where: Base-Base interactions energy: -374.752 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.879 local terms energy: -140.791193 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -34.155 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: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -705.663481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.663481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.667212 (E_RNA) where: Base-Base interactions energy: -494.007 where: short stacking energy: -184.574 Base-Backbone interact. energy: -0.613 local terms energy: -212.048007 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -59.515 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -709.294808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.294808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.367310 (E_RNA) where: Base-Base interactions energy: -498.965 where: short stacking energy: -183.749 Base-Backbone interact. energy: -1.709 local terms energy: -209.693817 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: 1.073 (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: 12 Temperature: 1.000000 Total energy: -649.445811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.445811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.648738 (E_RNA) where: Base-Base interactions energy: -449.238 where: short stacking energy: -178.878 Base-Backbone interact. energy: -0.640 local terms energy: -200.770648 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -651.006033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.006033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.668811 (E_RNA) where: Base-Base interactions energy: -451.724 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.034 local terms energy: -199.910032 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -49.847 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: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -620.082927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.082927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.557051 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.804 local terms energy: -195.069260 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -46.411 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -561.003884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229105 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.406 local terms energy: -179.009075 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 2.225 (S_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: 12 Temperature: 1.200000 Total energy: -572.225414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457878 (E_RNA) where: Base-Base interactions energy: -392.732 where: short stacking energy: -136.462 Base-Backbone interact. energy: -1.549 local terms energy: -181.176265 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 3.232 (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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -520.755362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.755362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.814476 (E_RNA) where: Base-Base interactions energy: -354.513 where: short stacking energy: -122.630 Base-Backbone interact. energy: -1.148 local terms energy: -170.154195 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -32.870 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: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -474.305202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.305202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795491 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -128.519 Base-Backbone interact. energy: -0.118 local terms energy: -139.570860 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 7.490 (S_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: 12 Temperature: 1.350000 Total energy: -515.152778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.152778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608194 (E_RNA) where: Base-Base interactions energy: -356.516 where: short stacking energy: -145.042 Base-Backbone interact. energy: -1.868 local terms energy: -157.224490 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.978 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: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -703.872669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.872669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.317298 (E_RNA) where: Base-Base interactions energy: -492.756 where: short stacking energy: -192.652 Base-Backbone interact. energy: 3.794 local terms energy: -215.355484 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -56.464 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -726.014568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.014568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.180113 (E_RNA) where: Base-Base interactions energy: -516.641 where: short stacking energy: -186.696 Base-Backbone interact. energy: -1.163 local terms energy: -209.376412 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -49.943 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: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -658.894815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.894815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.998670 (E_RNA) where: Base-Base interactions energy: -446.809 where: short stacking energy: -165.400 Base-Backbone interact. energy: -1.075 local terms energy: -212.114521 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.667 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -663.210423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.210423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.467832 (E_RNA) where: Base-Base interactions energy: -462.221 where: short stacking energy: -171.788 Base-Backbone interact. energy: 0.855 local terms energy: -202.101266 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.257 (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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -619.160988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.160988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.613069 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.420 local terms energy: -188.157722 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 1.452 (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: 13 Temperature: 1.150000 Total energy: -610.152453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.152453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.266176 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -157.571 Base-Backbone interact. energy: -1.144 local terms energy: -186.090785 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -52.036 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -548.085650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.085650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.958298 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -146.000 Base-Backbone interact. energy: -1.439 local terms energy: -160.479050 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -39.628 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: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -519.751263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.751263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.702529 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.171 local terms energy: -162.050797 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -477.502631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.502631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.302439 (E_RNA) where: Base-Base interactions energy: -320.851 where: short stacking energy: -123.108 Base-Backbone interact. energy: -0.388 local terms energy: -163.062784 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 6.800 (S_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: 13 Temperature: 1.350000 Total energy: -527.475717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.475717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.772290 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.634 local terms energy: -153.064607 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -722.689241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.689241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.088518 (E_RNA) where: Base-Base interactions energy: -496.336 where: short stacking energy: -178.644 Base-Backbone interact. energy: -2.082 local terms energy: -224.669748 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: 0.399 (S_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: 14 Temperature: 0.950000 Total energy: -692.872597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.872597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.599006 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -178.983 Base-Backbone interact. energy: -2.245 local terms energy: -221.609660 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -58.397 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -670.897946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.897946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.751735 (E_RNA) where: Base-Base interactions energy: -467.099 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.657 local terms energy: -203.995678 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -58.098 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: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -658.480970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.480970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.768508 (E_RNA) where: Base-Base interactions energy: -446.491 where: short stacking energy: -177.723 Base-Backbone interact. energy: 0.089 local terms energy: -212.366044 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.288 (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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -618.882414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.882414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.605402 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.171 local terms energy: -187.549130 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.723 (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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -610.119403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212129 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -155.238 Base-Backbone interact. energy: -3.009 local terms energy: -191.121024 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -46.725 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: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -546.972646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.671852 (E_RNA) where: Base-Base interactions energy: -377.355 where: short stacking energy: -141.556 Base-Backbone interact. energy: -1.304 local terms energy: -170.013076 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -36.130 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: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -531.208891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.208891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.174420 (E_RNA) where: Base-Base interactions energy: -360.522 where: short stacking energy: -142.985 Base-Backbone interact. energy: 0.444 local terms energy: -174.096366 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 2.966 (S_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: 14 Temperature: 1.300000 Total energy: -545.805121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.081034 (E_RNA) where: Base-Base interactions energy: -377.332 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.727 local terms energy: -170.022350 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 2.276 (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: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -444.734470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.734470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.012271 (E_RNA) where: Base-Base interactions energy: -295.834 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.371 local terms energy: -154.806912 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 6.278 (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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -713.391965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.391965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.529889 (E_RNA) where: Base-Base interactions energy: -498.270 where: short stacking energy: -189.069 Base-Backbone interact. energy: -1.641 local terms energy: -215.618552 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 2.138 (S_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: 15 Temperature: 0.950000 Total energy: -697.050657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.050657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.111147 (E_RNA) where: Base-Base interactions energy: -479.566 where: short stacking energy: -198.955 Base-Backbone interact. energy: -0.556 local terms energy: -216.988831 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.060 (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: 15 Temperature: 1.000000 Total energy: -669.945750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.945750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.215993 (E_RNA) where: Base-Base interactions energy: -466.949 where: short stacking energy: -180.851 Base-Backbone interact. energy: 1.949 local terms energy: -205.216264 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -52.017 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -654.333000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.333000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.832090 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -174.270 Base-Backbone interact. energy: -1.480 local terms energy: -186.267844 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -47.488 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -619.092449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.092449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.264026 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.369 local terms energy: -183.239760 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.172 (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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -606.564515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.250146 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.247 local terms energy: -180.471177 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -44.920 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -582.260117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.260117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869439 (E_RNA) where: Base-Base interactions energy: -404.902 where: short stacking energy: -155.655 Base-Backbone interact. energy: -1.165 local terms energy: -177.801554 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -42.820 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -592.494848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175933 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -163.692 Base-Backbone interact. energy: 0.340 local terms energy: -179.036190 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.681 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -498.644163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.644163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.138501 (E_RNA) where: Base-Base interactions energy: -351.818 where: short stacking energy: -128.004 Base-Backbone interact. energy: 0.633 local terms energy: -151.953142 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 4.494 (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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -475.964236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.964236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.994346 (E_RNA) where: Base-Base interactions energy: -309.668 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.813 local terms energy: -168.513724 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -38.347 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -715.163695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.163695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.712837 (E_RNA) where: Base-Base interactions energy: -495.552 where: short stacking energy: -196.816 Base-Backbone interact. energy: 1.762 local terms energy: -221.923303 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -58.611 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -717.053915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.053915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.392798 (E_RNA) where: Base-Base interactions energy: -481.979 where: short stacking energy: -200.518 Base-Backbone interact. energy: -1.290 local terms energy: -234.123360 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: 0.339 (S_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: 16 Temperature: 1.000000 Total energy: -681.671213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.671213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.506111 (E_RNA) where: Base-Base interactions energy: -464.105 where: short stacking energy: -176.229 Base-Backbone interact. energy: -1.117 local terms energy: -217.283683 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 0.835 (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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -659.033491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.033491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.253977 (E_RNA) where: Base-Base interactions energy: -452.164 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.162 local terms energy: -206.927485 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: 0.220 (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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -631.292300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.292300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.011030 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -171.256 Base-Backbone interact. energy: 0.061 local terms energy: -187.589713 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -49.449 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -616.793134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.793134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.899363 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.769 local terms energy: -194.335923 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -45.925 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -606.935851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946871 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -148.827 Base-Backbone interact. energy: 0.119 local terms energy: -179.733931 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -45.124 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -593.379274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611139 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -159.864 Base-Backbone interact. energy: -3.143 local terms energy: -170.330276 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -44.800 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -498.822850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.822850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.902411 (E_RNA) where: Base-Base interactions energy: -359.461 where: short stacking energy: -132.918 Base-Backbone interact. energy: -2.053 local terms energy: -139.388597 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -34.753 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: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -465.894224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.311450 (E_RNA) where: Base-Base interactions energy: -324.159 where: short stacking energy: -115.063 Base-Backbone interact. energy: -2.716 local terms energy: -142.436071 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -25.905 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -719.812281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.812281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.524218 (E_RNA) where: Base-Base interactions energy: -515.629 where: short stacking energy: -177.916 Base-Backbone interact. energy: 0.324 local terms energy: -205.219431 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.886 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: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -691.215002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.215002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.403477 (E_RNA) where: Base-Base interactions energy: -471.472 where: short stacking energy: -188.259 Base-Backbone interact. energy: -0.059 local terms energy: -219.872538 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -55.933 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -701.521230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.521230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.938194 (E_RNA) where: Base-Base interactions energy: -502.393 where: short stacking energy: -180.761 Base-Backbone interact. energy: 0.185 local terms energy: -199.730670 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -54.984 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: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -659.622709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.622709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.748905 (E_RNA) where: Base-Base interactions energy: -460.755 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.102 local terms energy: -198.892003 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -52.089 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -633.056522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.056522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.578274 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -165.985 Base-Backbone interact. energy: -2.182 local terms energy: -192.463711 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -49.442 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -620.081893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.081893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.385501 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -164.324 Base-Backbone interact. energy: -1.052 local terms energy: -203.861954 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -48.951 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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -585.771046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.771046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142453 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.973 local terms energy: -187.964539 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -539.762817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.177230 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.780 local terms energy: -167.031897 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -41.935 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: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -504.517977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.517977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.323803 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.624 local terms energy: -164.981895 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 2.806 (S_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: 17 Temperature: 1.350000 Total energy: -454.360650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.360650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.356133 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.806 local terms energy: -151.646224 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 2.995 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -719.505873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.505873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.993953 (E_RNA) where: Base-Base interactions energy: -488.095 where: short stacking energy: -184.737 Base-Backbone interact. energy: -1.358 local terms energy: -230.540715 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.488 (S_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: 18 Temperature: 0.950000 Total energy: -704.773531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.773531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.096955 (E_RNA) where: Base-Base interactions energy: -482.070 where: short stacking energy: -196.147 Base-Backbone interact. energy: -0.708 local terms energy: -222.319800 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -61.214 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -710.018349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.018349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.580747 (E_RNA) where: Base-Base interactions energy: -494.853 where: short stacking energy: -189.239 Base-Backbone interact. energy: 4.286 local terms energy: -220.013251 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -59.263 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -672.687539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.687539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.295618 (E_RNA) where: Base-Base interactions energy: -467.739 where: short stacking energy: -184.387 Base-Backbone interact. energy: -0.254 local terms energy: -205.302108 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -644.426389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.426389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.510416 (E_RNA) where: Base-Base interactions energy: -463.580 where: short stacking energy: -163.441 Base-Backbone interact. energy: 0.154 local terms energy: -182.084431 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -41.055 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: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -633.385038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.385038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.156945 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -167.487 Base-Backbone interact. energy: 0.268 local terms energy: -198.246819 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.006 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -603.199299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202918 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.928 local terms energy: -180.529024 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -53.115 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -508.305380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.656279 (E_RNA) where: Base-Base interactions energy: -346.522 where: short stacking energy: -132.102 Base-Backbone interact. energy: -0.351 local terms energy: -163.783617 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -31.274 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: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -540.522315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366199 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -135.865 Base-Backbone interact. energy: 0.218 local terms energy: -173.482487 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -36.683 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: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -491.313552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.313552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.429573 (E_RNA) where: Base-Base interactions energy: -349.355 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.923 local terms energy: -143.150898 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -21.003 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -722.384529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.384529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.897527 (E_RNA) where: Base-Base interactions energy: -508.726 where: short stacking energy: -191.439 Base-Backbone interact. energy: -1.498 local terms energy: -212.674135 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -56.017 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -720.263683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.263683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.674464 (E_RNA) where: Base-Base interactions energy: -511.904 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.566 local terms energy: -208.204471 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -50.888 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -691.269366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.269366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.525260 (E_RNA) where: Base-Base interactions energy: -461.901 where: short stacking energy: -182.423 Base-Backbone interact. energy: 0.987 local terms energy: -230.610667 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -56.119 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -664.591828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.591828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.825515 (E_RNA) where: Base-Base interactions energy: -474.441 where: short stacking energy: -183.615 Base-Backbone interact. energy: 0.299 local terms energy: -190.682944 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -55.006 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -619.701174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.701174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.431894 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -152.518 Base-Backbone interact. energy: -1.316 local terms energy: -193.325906 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -46.825 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -652.465316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.465316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.932346 (E_RNA) where: Base-Base interactions energy: -458.729 where: short stacking energy: -166.529 Base-Backbone interact. energy: 1.445 local terms energy: -195.649179 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -49.066 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -602.826201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.826201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.534337 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -153.313 Base-Backbone interact. energy: 0.067 local terms energy: -176.973095 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -591.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748968 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.465 local terms energy: -186.302149 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -496.336191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.336191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346782 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -119.877 Base-Backbone interact. energy: -2.335 local terms energy: -152.112611 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -33.939 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -508.083191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.853144 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.464 local terms energy: -157.166404 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.770 (S_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: 20 Temperature: 0.900000 Total energy: -747.888836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.888836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.982415 (E_RNA) where: Base-Base interactions energy: -533.245 where: short stacking energy: -195.378 Base-Backbone interact. energy: 0.623 local terms energy: -216.360647 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -52.021 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -706.794317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.794317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.267062 (E_RNA) where: Base-Base interactions energy: -501.259 where: short stacking energy: -189.493 Base-Backbone interact. energy: -0.987 local terms energy: -206.020331 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 1.473 (S_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: -692.885120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.885120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.370633 (E_RNA) where: Base-Base interactions energy: -487.107 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.537 local terms energy: -205.726234 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -49.342 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: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -652.630846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.630846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.076078 (E_RNA) where: Base-Base interactions energy: -454.682 where: short stacking energy: -175.314 Base-Backbone interact. energy: 1.356 local terms energy: -199.749418 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -52.390 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -654.215065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.215065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.057095 (E_RNA) where: Base-Base interactions energy: -455.458 where: short stacking energy: -174.788 Base-Backbone interact. energy: 1.647 local terms energy: -201.245483 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -55.561 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -613.446829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.446829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.064755 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -166.140 Base-Backbone interact. energy: 5.922 local terms energy: -196.022787 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -45.636 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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -582.751377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952171 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -152.329 Base-Backbone interact. energy: 0.583 local terms energy: -194.523945 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -47.766 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -575.947254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309309 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -150.894 Base-Backbone interact. energy: 2.008 local terms energy: -155.416999 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -38.358 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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -501.385959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.385959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.840045 (E_RNA) where: Base-Base interactions energy: -352.390 where: short stacking energy: -136.026 Base-Backbone interact. energy: 1.235 local terms energy: -152.684790 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 2.454 (S_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: 20 Temperature: 1.350000 Total energy: -485.195622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.100483 (E_RNA) where: Base-Base interactions energy: -348.222 where: short stacking energy: -127.498 Base-Backbone interact. energy: -1.335 local terms energy: -136.543176 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -31.445 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -710.456531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.456531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.236363 (E_RNA) where: Base-Base interactions energy: -508.374 where: short stacking energy: -178.645 Base-Backbone interact. energy: -0.308 local terms energy: -202.554639 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.921 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -734.061734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.061734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.614574 (E_RNA) where: Base-Base interactions energy: -507.585 where: short stacking energy: -195.817 Base-Backbone interact. energy: 1.766 local terms energy: -228.795936 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -54.669 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -680.613092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.613092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.159612 (E_RNA) where: Base-Base interactions energy: -474.813 where: short stacking energy: -192.569 Base-Backbone interact. energy: -1.632 local terms energy: -204.714601 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -55.078 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -667.480463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.480463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.021443 (E_RNA) where: Base-Base interactions energy: -468.613 where: short stacking energy: -185.249 Base-Backbone interact. energy: 0.979 local terms energy: -200.387359 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -59.441 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: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -652.357702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.357702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.151210 (E_RNA) where: Base-Base interactions energy: -464.864 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.967 local terms energy: -187.320151 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -55.378 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -602.896448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.896448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.462652 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.845 local terms energy: -196.772065 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -46.985 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -634.497651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.497651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.453898 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.573 local terms energy: -204.256200 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.956 (S_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: 21 Temperature: 1.250000 Total energy: -553.054763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.167273 (E_RNA) where: Base-Base interactions energy: -389.462 where: short stacking energy: -141.366 Base-Backbone interact. energy: -3.755 local terms energy: -160.950855 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -34.045 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: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -485.940980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126253 (E_RNA) where: Base-Base interactions energy: -331.044 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.185 local terms energy: -160.896998 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -36.766 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: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -523.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475653 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -132.477 Base-Backbone interact. energy: 2.972 local terms energy: -173.517476 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -729.678408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.678408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.998003 (E_RNA) where: Base-Base interactions energy: -519.083 where: short stacking energy: -184.417 Base-Backbone interact. energy: 0.187 local terms energy: -211.102381 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.320 (S_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: 22 Temperature: 0.950000 Total energy: -712.716418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.716418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.557066 (E_RNA) where: Base-Base interactions energy: -495.041 where: short stacking energy: -181.056 Base-Backbone interact. energy: 1.098 local terms energy: -219.613983 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -51.518 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -683.588675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.588675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.615831 (E_RNA) where: Base-Base interactions energy: -488.122 where: short stacking energy: -171.624 Base-Backbone interact. energy: -1.276 local terms energy: -195.218219 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -47.425 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -672.121154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.121154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.887719 (E_RNA) where: Base-Base interactions energy: -488.465 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.606 local terms energy: -183.816563 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -47.752 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -627.573011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.573011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.288377 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -166.153 Base-Backbone interact. energy: -1.412 local terms energy: -187.346440 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -46.826 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -602.056371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879646 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.482 local terms energy: -175.247992 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -44.085 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -570.443670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.443670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612785 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -150.558 Base-Backbone interact. energy: 1.139 local terms energy: -170.842069 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -32.560 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -601.947053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.262278 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -148.523 Base-Backbone interact. energy: 1.072 local terms energy: -189.906394 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -44.670 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -501.542110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.542110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.072493 (E_RNA) where: Base-Base interactions energy: -351.612 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.675 local terms energy: -152.785954 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -35.440 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: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -505.738911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.738911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.957795 (E_RNA) where: Base-Base interactions energy: -353.246 where: short stacking energy: -136.522 Base-Backbone interact. energy: -1.267 local terms energy: -156.445532 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 5.219 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -734.737926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.737926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.226522 (E_RNA) where: Base-Base interactions energy: -504.926 where: short stacking energy: -180.655 Base-Backbone interact. energy: -0.284 local terms energy: -230.016273 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -60.741 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: 23 Temperature: 0.950000 Total energy: -707.263923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.263923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.833231 (E_RNA) where: Base-Base interactions energy: -483.044 where: short stacking energy: -194.676 Base-Backbone interact. energy: -0.614 local terms energy: -224.174376 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: 0.569 (S_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: 23 Temperature: 1.000000 Total energy: -694.043198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.043198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.611099 (E_RNA) where: Base-Base interactions energy: -491.013 where: short stacking energy: -186.980 Base-Backbone interact. energy: -0.851 local terms energy: -202.747091 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -55.805 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -660.573789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.573789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.569654 (E_RNA) where: Base-Base interactions energy: -458.497 where: short stacking energy: -170.999 Base-Backbone interact. energy: 0.099 local terms energy: -203.170929 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.996 (S_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: 23 Temperature: 1.100000 Total energy: -630.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.470952 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.322 local terms energy: -212.452575 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -588.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385404 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -151.491 Base-Backbone interact. energy: 0.875 local terms energy: -189.767275 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -35.889 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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -598.348419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.464715 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.830 local terms energy: -166.066755 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -45.646 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -578.146059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.146059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656105 (E_RNA) where: Base-Base interactions energy: -399.978 where: short stacking energy: -145.665 Base-Backbone interact. energy: 1.323 local terms energy: -180.001310 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -35.281 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -507.334866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.334866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.315618 (E_RNA) where: Base-Base interactions energy: -349.109 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.335 local terms energy: -160.871753 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 2.981 (S_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: 23 Temperature: 1.350000 Total energy: -523.528938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.528938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.414067 (E_RNA) where: Base-Base interactions energy: -358.718 where: short stacking energy: -131.465 Base-Backbone interact. energy: -1.036 local terms energy: -164.660138 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -33.623 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: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -726.301782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.301782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.983658 (E_RNA) where: Base-Base interactions energy: -507.072 where: short stacking energy: -185.854 Base-Backbone interact. energy: -0.560 local terms energy: -219.352255 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -50.810 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -715.443581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.443581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.823759 (E_RNA) where: Base-Base interactions energy: -499.818 where: short stacking energy: -183.776 Base-Backbone interact. energy: -0.565 local terms energy: -215.441029 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -54.793 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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -699.869178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.869178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.262231 (E_RNA) where: Base-Base interactions energy: -484.854 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.254 local terms energy: -215.154845 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -58.773 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -675.930779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.930779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.452223 (E_RNA) where: Base-Base interactions energy: -471.355 where: short stacking energy: -180.520 Base-Backbone interact. energy: -1.982 local terms energy: -203.115251 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -52.636 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: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -640.675759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.675759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.153778 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -176.905 Base-Backbone interact. energy: 1.070 local terms energy: -203.160237 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -55.407 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: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -619.315190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.315190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.522736 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -164.328 Base-Backbone interact. energy: -1.822 local terms energy: -183.075778 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -45.292 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -590.835728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.986577 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.488 local terms energy: -175.485769 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -39.513 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -558.147455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738900 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -152.539 Base-Backbone interact. energy: -2.009 local terms energy: -174.386175 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -37.437 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -507.608392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.608392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.599853 (E_RNA) where: Base-Base interactions energy: -345.196 where: short stacking energy: -129.035 Base-Backbone interact. energy: -2.286 local terms energy: -162.117821 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -467.903188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.903188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.169380 (E_RNA) where: Base-Base interactions energy: -317.792 where: short stacking energy: -106.935 Base-Backbone interact. energy: -1.956 local terms energy: -150.421466 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -26.181 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -724.487461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.487461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.296651 (E_RNA) where: Base-Base interactions energy: -507.015 where: short stacking energy: -193.777 Base-Backbone interact. energy: -1.324 local terms energy: -216.957032 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -56.318 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -703.913632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.913632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.692799 (E_RNA) where: Base-Base interactions energy: -494.992 where: short stacking energy: -191.184 Base-Backbone interact. energy: -1.250 local terms energy: -208.450468 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -55.682 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -686.830799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.830799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.040749 (E_RNA) where: Base-Base interactions energy: -483.482 where: short stacking energy: -179.604 Base-Backbone interact. energy: -1.518 local terms energy: -203.040644 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.829 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -671.259115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.259115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.417798 (E_RNA) where: Base-Base interactions energy: -456.721 where: short stacking energy: -178.065 Base-Backbone interact. energy: -1.460 local terms energy: -213.236953 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 0.159 (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: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -642.682700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.682700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.017047 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.905 local terms energy: -201.114770 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -50.560 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -618.430911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.430911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.408090 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -158.939 Base-Backbone interact. energy: 0.956 local terms energy: -190.725353 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.977 (S_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: 25 Temperature: 1.200000 Total energy: -600.724973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.724973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.646589 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -157.024 Base-Backbone interact. energy: -1.157 local terms energy: -180.182427 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -50.304 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: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -543.723342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.385388 (E_RNA) where: Base-Base interactions energy: -371.402 where: short stacking energy: -128.426 Base-Backbone interact. energy: 1.340 local terms energy: -174.322567 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -39.213 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -520.186973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.186973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.773208 (E_RNA) where: Base-Base interactions energy: -358.178 where: short stacking energy: -126.683 Base-Backbone interact. energy: 1.631 local terms energy: -164.226398 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -29.704 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: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -445.277811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.277811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.636050 (E_RNA) where: Base-Base interactions energy: -328.800 where: short stacking energy: -113.741 Base-Backbone interact. energy: -1.822 local terms energy: -117.014727 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -18.046 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -729.268130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.268130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.335670 (E_RNA) where: Base-Base interactions energy: -509.477 where: short stacking energy: -187.800 Base-Backbone interact. energy: 0.807 local terms energy: -220.666201 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -705.144292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.144292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.554609 (E_RNA) where: Base-Base interactions energy: -509.460 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.843 local terms energy: -196.250879 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -54.390 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -673.906829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.906829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.723650 (E_RNA) where: Base-Base interactions energy: -460.735 where: short stacking energy: -170.199 Base-Backbone interact. energy: -1.582 local terms energy: -212.407455 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -54.680 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: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -678.036066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.036066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.752175 (E_RNA) where: Base-Base interactions energy: -482.028 where: short stacking energy: -182.966 Base-Backbone interact. energy: 1.022 local terms energy: -197.746475 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -48.674 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -645.104491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.104491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.139756 (E_RNA) where: Base-Base interactions energy: -449.448 where: short stacking energy: -171.630 Base-Backbone interact. energy: -1.388 local terms energy: -195.303449 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -52.286 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -632.978427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.978427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.264639 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -163.920 Base-Backbone interact. energy: 1.094 local terms energy: -194.113580 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.286 (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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -637.116250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.116250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.797391 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -160.828 Base-Backbone interact. energy: -1.646 local terms energy: -202.264341 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -538.598627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.598627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.568943 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -137.047 Base-Backbone interact. energy: -1.326 local terms energy: -154.113817 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.970 (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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -529.836333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537716 (E_RNA) where: Base-Base interactions energy: -375.150 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.612 local terms energy: -154.776524 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -35.692 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -494.123636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.784033 (E_RNA) where: Base-Base interactions energy: -334.933 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.769 local terms energy: -160.082309 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -33.361 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: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -732.623784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.623784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.388815 (E_RNA) where: Base-Base interactions energy: -505.251 where: short stacking energy: -188.380 Base-Backbone interact. energy: -1.917 local terms energy: -226.221738 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -696.228633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.228633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.087316 (E_RNA) where: Base-Base interactions energy: -491.205 where: short stacking energy: -187.070 Base-Backbone interact. energy: 3.554 local terms energy: -209.436382 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -52.638 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -689.290782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.290782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.756690 (E_RNA) where: Base-Base interactions energy: -484.157 where: short stacking energy: -189.208 Base-Backbone interact. energy: -1.525 local terms energy: -204.074371 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -57.330 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -660.511327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.511327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.673724 (E_RNA) where: Base-Base interactions energy: -458.532 where: short stacking energy: -173.294 Base-Backbone interact. energy: 1.070 local terms energy: -204.212309 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -48.898 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -641.200402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.200402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.417028 (E_RNA) where: Base-Base interactions energy: -441.955 where: short stacking energy: -181.322 Base-Backbone interact. energy: -0.708 local terms energy: -199.753401 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -606.892415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349027 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -153.282 Base-Backbone interact. energy: 2.489 local terms energy: -171.572331 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -42.051 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -563.586779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.586779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086392 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -138.568 Base-Backbone interact. energy: -2.448 local terms energy: -175.932188 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -541.574959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.574959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.336648 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -129.254 Base-Backbone interact. energy: -1.978 local terms energy: -160.153106 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -34.725 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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -538.589003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.589003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735829 (E_RNA) where: Base-Base interactions energy: -361.147 where: short stacking energy: -137.787 Base-Backbone interact. energy: -1.999 local terms energy: -176.590146 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -35.100 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: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -498.692819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.692819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.326944 (E_RNA) where: Base-Base interactions energy: -344.832 where: short stacking energy: -125.653 Base-Backbone interact. energy: -1.112 local terms energy: -155.382365 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -33.386 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -716.630599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.630599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.792191 (E_RNA) where: Base-Base interactions energy: -507.564 where: short stacking energy: -200.915 Base-Backbone interact. energy: 0.012 local terms energy: -209.239538 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -56.509 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -717.757663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.757663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.962368 (E_RNA) where: Base-Base interactions energy: -508.191 where: short stacking energy: -184.727 Base-Backbone interact. energy: -0.910 local terms energy: -209.861425 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -51.025 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -678.949500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.949500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.030192 (E_RNA) where: Base-Base interactions energy: -462.585 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.687 local terms energy: -216.758348 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -59.174 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -662.362307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.362307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.589807 (E_RNA) where: Base-Base interactions energy: -465.026 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.968 local terms energy: -196.596486 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -55.402 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -634.555661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.555661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.899159 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -175.921 Base-Backbone interact. energy: -2.471 local terms energy: -202.944406 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -626.686209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.686209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.516625 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -161.456 Base-Backbone interact. energy: -1.816 local terms energy: -188.622227 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.550 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -573.828142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227778 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -147.307 Base-Backbone interact. energy: 0.507 local terms energy: -175.812804 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -32.945 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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -526.607530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432292 (E_RNA) where: Base-Base interactions energy: -348.615 where: short stacking energy: -122.414 Base-Backbone interact. energy: 2.226 local terms energy: -181.043382 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.825 (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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -526.204209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660793 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -151.693 Base-Backbone interact. energy: 3.658 local terms energy: -162.659941 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -38.264 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: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -502.723774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.723774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828904 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -132.552 Base-Backbone interact. energy: 1.333 local terms energy: -157.636225 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -702.253189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.253189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.522548 (E_RNA) where: Base-Base interactions energy: -497.505 where: short stacking energy: -191.103 Base-Backbone interact. energy: -0.322 local terms energy: -205.695355 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 1.269 (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: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -712.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.597748 (E_RNA) where: Base-Base interactions energy: -494.911 where: short stacking energy: -182.676 Base-Backbone interact. energy: -2.101 local terms energy: -215.585625 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -58.689 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -689.745809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.745809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.098710 (E_RNA) where: Base-Base interactions energy: -489.082 where: short stacking energy: -176.299 Base-Backbone interact. energy: 0.575 local terms energy: -201.592260 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -57.327 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -645.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.873505 (E_RNA) where: Base-Base interactions energy: -452.828 where: short stacking energy: -180.911 Base-Backbone interact. energy: -0.087 local terms energy: -193.957889 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -56.276 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: 29 Temperature: 1.100000 Total energy: -642.745194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.745194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.760922 (E_RNA) where: Base-Base interactions energy: -454.975 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.860 local terms energy: -187.925530 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -47.231 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -615.227799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.227799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.760626 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.014 local terms energy: -188.564424 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -53.357 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -587.299890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531371 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.773 local terms energy: -184.034795 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -45.367 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -531.990040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.990040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.865139 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -148.511 Base-Backbone interact. energy: 1.681 local terms energy: -142.839640 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -35.173 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: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -533.241713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.241713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.981345 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.271 local terms energy: -157.442379 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -40.638 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: 29 Temperature: 1.350000 Total energy: -506.181618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.790813 (E_RNA) where: Base-Base interactions energy: -352.303 where: short stacking energy: -123.396 Base-Backbone interact. energy: -0.874 local terms energy: -154.614083 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -30.618 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -727.094757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.094757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.521583 (E_RNA) where: Base-Base interactions energy: -505.246 where: short stacking energy: -184.694 Base-Backbone interact. energy: -1.035 local terms energy: -222.241036 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -58.318 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: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -713.308774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.308774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.174014 (E_RNA) where: Base-Base interactions energy: -504.770 where: short stacking energy: -164.121 Base-Backbone interact. energy: -1.196 local terms energy: -208.208405 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -58.591 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -699.054826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.054826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.534223 (E_RNA) where: Base-Base interactions energy: -489.593 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.618 local terms energy: -209.323434 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -57.704 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -658.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.098487 (E_RNA) where: Base-Base interactions energy: -461.183 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.706 local terms energy: -197.209413 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -51.103 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -666.236774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.236774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.502038 (E_RNA) where: Base-Base interactions energy: -475.030 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.226 local terms energy: -191.245345 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -611.233332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.233332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725462 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -156.975 Base-Backbone interact. energy: 2.940 local terms energy: -202.152110 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -46.220 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -563.637654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.637654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455709 (E_RNA) where: Base-Base interactions energy: -397.395 where: short stacking energy: -151.577 Base-Backbone interact. energy: 0.318 local terms energy: -168.378550 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -40.861 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -526.390068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.390068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196310 (E_RNA) where: Base-Base interactions energy: -355.329 where: short stacking energy: -126.692 Base-Backbone interact. energy: -2.025 local terms energy: -169.842165 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -25.574 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: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -532.222668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.222668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184372 (E_RNA) where: Base-Base interactions energy: -358.061 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.045 local terms energy: -175.078476 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. 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: -483.499080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.499080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269438 (E_RNA) where: Base-Base interactions energy: -339.674 where: short stacking energy: -124.585 Base-Backbone interact. energy: -1.612 local terms energy: -144.983347 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -726.479739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.479739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.421141 (E_RNA) where: Base-Base interactions energy: -497.425 where: short stacking energy: -194.879 Base-Backbone interact. energy: -1.128 local terms energy: -228.868225 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -57.215 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -717.027183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.027183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.872430 (E_RNA) where: Base-Base interactions energy: -513.235 where: short stacking energy: -195.989 Base-Backbone interact. energy: -1.068 local terms energy: -203.569442 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 0.845 (S_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: 31 Temperature: 1.000000 Total energy: -675.060995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.060995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.969571 (E_RNA) where: Base-Base interactions energy: -472.920 where: short stacking energy: -166.598 Base-Backbone interact. energy: 0.268 local terms energy: -203.317254 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -53.874 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -677.939677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.939677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.702601 (E_RNA) where: Base-Base interactions energy: -465.050 where: short stacking energy: -184.964 Base-Backbone interact. energy: -0.168 local terms energy: -213.485004 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -53.925 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -652.190118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.190118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.168478 (E_RNA) where: Base-Base interactions energy: -450.954 where: short stacking energy: -179.368 Base-Backbone interact. energy: -1.505 local terms energy: -200.709682 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.908 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: 31 Temperature: 1.150000 Total energy: -637.519343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.519343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.043021 (E_RNA) where: Base-Base interactions energy: -451.754 where: short stacking energy: -160.325 Base-Backbone interact. energy: 2.009 local terms energy: -188.298190 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.469 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -579.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729435 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.605 local terms energy: -169.343248 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -37.899 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: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -576.324692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.324692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.594183 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.572 local terms energy: -190.053085 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -553.886015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054446 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.302 local terms energy: -179.464289 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -32.957 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: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -512.159617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.831719 (E_RNA) where: Base-Base interactions energy: -357.157 where: short stacking energy: -119.620 Base-Backbone interact. energy: -1.100 local terms energy: -154.574840 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -39.437 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -719.137253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.137253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.578146 (E_RNA) where: Base-Base interactions energy: -503.559 where: short stacking energy: -190.879 Base-Backbone interact. energy: -1.420 local terms energy: -214.599242 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -60.689 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -708.954632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.954632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.296882 (E_RNA) where: Base-Base interactions energy: -486.181 where: short stacking energy: -179.146 Base-Backbone interact. energy: 0.663 local terms energy: -223.778110 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.342 (S_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: 32 Temperature: 1.000000 Total energy: -685.215575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.215575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.270307 (E_RNA) where: Base-Base interactions energy: -479.138 where: short stacking energy: -186.970 Base-Backbone interact. energy: -1.591 local terms energy: -205.541101 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -53.532 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -675.771915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.771915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.126688 (E_RNA) where: Base-Base interactions energy: -472.958 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.870 local terms energy: -202.298543 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.464 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -654.983779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.983779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.395368 (E_RNA) where: Base-Base interactions energy: -450.002 where: short stacking energy: -166.333 Base-Backbone interact. energy: 0.037 local terms energy: -205.429841 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.412 (S_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: 32 Temperature: 1.150000 Total energy: -619.797387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.797387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.877994 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.529 local terms energy: -196.739119 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -43.935 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -588.846247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955570 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.161 local terms energy: -170.816272 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -48.633 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -568.591356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110241 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -147.068 Base-Backbone interact. energy: 0.784 local terms energy: -170.978466 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -43.860 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: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -544.301451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.301451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204020 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.363 local terms energy: -168.031198 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -35.945 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -503.922389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.669216 (E_RNA) where: Base-Base interactions energy: -356.744 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.041 local terms energy: -147.884327 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -29.537 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -708.812725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.812725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.533349 (E_RNA) where: Base-Base interactions energy: -508.211 where: short stacking energy: -191.510 Base-Backbone interact. energy: -2.696 local terms energy: -198.626950 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -56.522 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: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -709.518552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.518552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.059093 (E_RNA) where: Base-Base interactions energy: -488.365 where: short stacking energy: -176.993 Base-Backbone interact. energy: -1.032 local terms energy: -220.661716 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -55.898 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -674.785722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.785722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.259162 (E_RNA) where: Base-Base interactions energy: -474.758 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.809 local terms energy: -199.691426 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. 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: -695.919675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.919675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.648724 (E_RNA) where: Base-Base interactions energy: -494.874 where: short stacking energy: -186.576 Base-Backbone interact. energy: -0.310 local terms energy: -201.464717 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -56.728 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -640.981824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.981824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.302461 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -170.611 Base-Backbone interact. energy: 1.311 local terms energy: -194.000567 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -53.774 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -633.627754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.627754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.832088 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -154.165 Base-Backbone interact. energy: 3.785 local terms energy: -201.475403 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -49.082 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -584.434075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817327 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -146.317 Base-Backbone interact. energy: -1.643 local terms energy: -171.573034 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -43.023 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -559.795099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.307911 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -142.845 Base-Backbone interact. energy: -1.331 local terms energy: -177.247449 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -39.420 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -525.960898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.960898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216369 (E_RNA) where: Base-Base interactions energy: -354.991 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.518 local terms energy: -170.707568 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -33.508 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -519.891073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.891073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.600171 (E_RNA) where: Base-Base interactions energy: -369.808 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.166 local terms energy: -150.625731 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -31.190 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -707.550617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.550617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.174083 (E_RNA) where: Base-Base interactions energy: -496.504 where: short stacking energy: -182.863 Base-Backbone interact. energy: -1.076 local terms energy: -210.594921 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -49.503 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -702.578829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.578829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.696184 (E_RNA) where: Base-Base interactions energy: -491.391 where: short stacking energy: -172.715 Base-Backbone interact. energy: -1.237 local terms energy: -211.068212 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 1.117 (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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -710.806890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.806890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.531224 (E_RNA) where: Base-Base interactions energy: -523.791 where: short stacking energy: -186.380 Base-Backbone interact. energy: -0.513 local terms energy: -187.227461 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -52.545 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -651.811989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.811989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.471509 (E_RNA) where: Base-Base interactions energy: -453.592 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.890 local terms energy: -197.989754 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -52.632 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -652.666562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.666562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.185771 (E_RNA) where: Base-Base interactions energy: -448.345 where: short stacking energy: -177.082 Base-Backbone interact. energy: 1.751 local terms energy: -206.592125 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -51.651 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: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -608.670657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.670657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914537 (E_RNA) where: Base-Base interactions energy: -408.584 where: short stacking energy: -166.462 Base-Backbone interact. energy: -3.250 local terms energy: -199.080286 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 2.244 (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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -605.543477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.543477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969007 (E_RNA) where: Base-Base interactions energy: -427.559 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.655 local terms energy: -178.754867 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -44.249 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -571.687372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998193 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -154.339 Base-Backbone interact. energy: 1.393 local terms energy: -181.891642 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -43.850 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -517.010244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.010244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.812682 (E_RNA) where: Base-Base interactions energy: -353.521 where: short stacking energy: -136.128 Base-Backbone interact. energy: -0.699 local terms energy: -163.592708 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -32.378 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: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -508.729461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.729461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.683839 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -133.540 Base-Backbone interact. energy: 0.495 local terms energy: -142.471046 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -34.487 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: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -730.007645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.007645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.410198 (E_RNA) where: Base-Base interactions energy: -510.833 where: short stacking energy: -189.278 Base-Backbone interact. energy: -1.206 local terms energy: -218.371745 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -56.189 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: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -709.226233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.226233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.028472 (E_RNA) where: Base-Base interactions energy: -502.720 where: short stacking energy: -187.161 Base-Backbone interact. energy: -0.727 local terms energy: -206.582220 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -51.855 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -683.100905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.100905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.929015 (E_RNA) where: Base-Base interactions energy: -479.508 where: short stacking energy: -168.624 Base-Backbone interact. energy: -1.382 local terms energy: -203.039118 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -48.806 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -660.354793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.354793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.046038 (E_RNA) where: Base-Base interactions energy: -468.612 where: short stacking energy: -171.899 Base-Backbone interact. energy: -1.891 local terms energy: -190.542994 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -46.072 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -647.273402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.273402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.092488 (E_RNA) where: Base-Base interactions energy: -457.920 where: short stacking energy: -171.821 Base-Backbone interact. energy: -1.178 local terms energy: -188.994927 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -55.203 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -598.167502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972876 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.182 local terms energy: -186.367959 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -41.262 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -590.354452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880686 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -147.601 Base-Backbone interact. energy: -2.528 local terms energy: -187.659396 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 1.526 (S_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: 35 Temperature: 1.250000 Total energy: -563.425302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.145666 (E_RNA) where: Base-Base interactions energy: -380.359 where: short stacking energy: -139.592 Base-Backbone interact. energy: 0.687 local terms energy: -184.473243 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -38.782 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -552.253961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.253961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419417 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -143.889 Base-Backbone interact. energy: -1.180 local terms energy: -173.517380 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -39.538 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: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -520.054257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.012446 (E_RNA) where: Base-Base interactions energy: -367.371 where: short stacking energy: -133.189 Base-Backbone interact. energy: -1.322 local terms energy: -152.319603 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -30.016 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: 36 Temperature: 0.900000 Total energy: -720.101261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.101261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.988889 (E_RNA) where: Base-Base interactions energy: -500.849 where: short stacking energy: -188.885 Base-Backbone interact. energy: -1.627 local terms energy: -218.513844 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -54.931 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -719.211733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.211733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.989512 (E_RNA) where: Base-Base interactions energy: -498.481 where: short stacking energy: -192.748 Base-Backbone interact. energy: 4.300 local terms energy: -225.808429 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -57.165 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -691.820469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.820469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.490191 (E_RNA) where: Base-Base interactions energy: -482.630 where: short stacking energy: -183.479 Base-Backbone interact. energy: 0.939 local terms energy: -210.799517 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -53.003 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -667.243302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.243302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.098867 (E_RNA) where: Base-Base interactions energy: -465.741 where: short stacking energy: -175.538 Base-Backbone interact. energy: 1.205 local terms energy: -203.563262 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -53.316 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -641.510028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.510028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.981404 (E_RNA) where: Base-Base interactions energy: -437.856 where: short stacking energy: -159.752 Base-Backbone interact. energy: 0.043 local terms energy: -204.168061 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -52.407 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: 36 Temperature: 1.150000 Total energy: -597.125857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958811 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -159.231 Base-Backbone interact. energy: -1.182 local terms energy: -163.394767 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -37.548 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -592.769605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.769605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195946 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -157.317 Base-Backbone interact. energy: 1.033 local terms energy: -177.606870 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -44.678 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -548.428880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467927 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -133.950 Base-Backbone interact. energy: 1.992 local terms energy: -161.234236 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -38.601 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: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -557.129449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.129449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095834 (E_RNA) where: Base-Base interactions energy: -386.273 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.730 local terms energy: -171.092806 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -36.777 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: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -537.062624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332819 (E_RNA) where: Base-Base interactions energy: -371.585 where: short stacking energy: -133.952 Base-Backbone interact. energy: -0.343 local terms energy: -166.404228 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -33.868 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: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -710.387789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.387789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.355808 (E_RNA) where: Base-Base interactions energy: -496.125 where: short stacking energy: -192.181 Base-Backbone interact. energy: -1.609 local terms energy: -213.621685 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -714.340443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.340443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.556500 (E_RNA) where: Base-Base interactions energy: -494.407 where: short stacking energy: -182.243 Base-Backbone interact. energy: -0.578 local terms energy: -219.571682 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -57.609 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -686.011691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.011691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.142211 (E_RNA) where: Base-Base interactions energy: -484.183 where: short stacking energy: -175.028 Base-Backbone interact. energy: 1.191 local terms energy: -204.150651 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 1.131 (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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -657.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.502341 (E_RNA) where: Base-Base interactions energy: -457.187 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.483 local terms energy: -199.832714 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -49.043 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -636.720836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.720836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.402406 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -165.159 Base-Backbone interact. energy: 0.521 local terms energy: -196.676165 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -45.788 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -614.276784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.276784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.642859 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.340 local terms energy: -183.407241 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -46.683 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -577.677855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321002 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.863 local terms energy: -182.835851 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -37.063 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -561.291836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471001 (E_RNA) where: Base-Base interactions energy: -388.918 where: short stacking energy: -150.070 Base-Backbone interact. energy: 0.919 local terms energy: -176.471361 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -33.651 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -542.094690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.094690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612240 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -135.364 Base-Backbone interact. energy: 1.918 local terms energy: -157.545663 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -29.762 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -509.775194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.775194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.782345 (E_RNA) where: Base-Base interactions energy: -340.973 where: short stacking energy: -132.191 Base-Backbone interact. energy: 2.800 local terms energy: -172.608754 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -41.583 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -726.882837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.882837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.964707 (E_RNA) where: Base-Base interactions energy: -513.513 where: short stacking energy: -188.492 Base-Backbone interact. energy: -0.740 local terms energy: -213.711320 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -47.096 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -718.444162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.444162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.769886 (E_RNA) where: Base-Base interactions energy: -499.465 where: short stacking energy: -199.159 Base-Backbone interact. energy: -3.673 local terms energy: -215.631718 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -57.305 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -696.294948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.294948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.633632 (E_RNA) where: Base-Base interactions energy: -496.599 where: short stacking energy: -182.765 Base-Backbone interact. energy: 0.343 local terms energy: -200.377900 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.339 (S_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: 38 Temperature: 1.050000 Total energy: -650.086028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.086028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.505709 (E_RNA) where: Base-Base interactions energy: -447.461 where: short stacking energy: -158.165 Base-Backbone interact. energy: 0.154 local terms energy: -203.198611 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.420 (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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -649.024008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.024008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.508161 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.847 local terms energy: -200.455470 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 1.484 (S_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: 38 Temperature: 1.150000 Total energy: -623.109634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.109634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.473522 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -164.982 Base-Backbone interact. energy: 0.185 local terms energy: -194.620336 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -39.851 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -572.826424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127418 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -152.675 Base-Backbone interact. energy: 0.759 local terms energy: -175.619105 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -43.741 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -561.670052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117719 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -151.951 Base-Backbone interact. energy: 0.371 local terms energy: -171.505923 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -39.772 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: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -539.208211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.806311 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -124.720 Base-Backbone interact. energy: -1.797 local terms energy: -155.405164 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -27.099 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -479.716358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.716358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.210814 (E_RNA) where: Base-Base interactions energy: -352.254 where: short stacking energy: -122.111 Base-Backbone interact. energy: 0.271 local terms energy: -130.227199 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 2.494 (S_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: 39 Temperature: 0.900000 Total energy: -741.204201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.204201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.342574 (E_RNA) where: Base-Base interactions energy: -521.785 where: short stacking energy: -182.589 Base-Backbone interact. energy: -1.809 local terms energy: -217.748935 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.138 (S_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: 39 Temperature: 0.950000 Total energy: -710.577778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.577778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.911923 (E_RNA) where: Base-Base interactions energy: -487.544 where: short stacking energy: -177.491 Base-Backbone interact. energy: 0.177 local terms energy: -223.543986 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -55.907 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -676.313668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.313668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.769441 (E_RNA) where: Base-Base interactions energy: -467.114 where: short stacking energy: -163.698 Base-Backbone interact. energy: 0.090 local terms energy: -209.745694 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.456 (S_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: 39 Temperature: 1.050000 Total energy: -671.280759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.280759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.630704 (E_RNA) where: Base-Base interactions energy: -465.261 where: short stacking energy: -192.206 Base-Backbone interact. energy: -0.342 local terms energy: -207.028271 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 1.350 (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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -643.184232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.184232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.071998 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -163.448 Base-Backbone interact. energy: 2.150 local terms energy: -203.289581 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -52.368 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -651.230526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.230526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.620315 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.221 local terms energy: -209.233848 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -51.261 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -601.077596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.077596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912809 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -161.598 Base-Backbone interact. energy: 0.908 local terms energy: -184.337575 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -572.449231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765755 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.418 local terms energy: -161.578460 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -43.686 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: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -542.680793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226992 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.123 local terms energy: -172.162790 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.546 (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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -493.037463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.037463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.498081 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -131.490 Base-Backbone interact. energy: -1.394 local terms energy: -151.571316 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -34.076 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -724.533840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.533840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.612103 (E_RNA) where: Base-Base interactions energy: -510.112 where: short stacking energy: -195.560 Base-Backbone interact. energy: 0.108 local terms energy: -215.607991 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -55.804 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: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -723.767152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.767152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.909395 (E_RNA) where: Base-Base interactions energy: -519.788 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.637 local terms energy: -203.484190 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.142 (S_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: 40 Temperature: 1.000000 Total energy: -660.886883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.886883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.338985 (E_RNA) where: Base-Base interactions energy: -460.748 where: short stacking energy: -182.042 Base-Backbone interact. energy: 1.503 local terms energy: -203.093537 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -676.645327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.645327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.455977 (E_RNA) where: Base-Base interactions energy: -467.370 where: short stacking energy: -181.627 Base-Backbone interact. energy: -0.762 local terms energy: -209.323853 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -54.692 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -645.743690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.743690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.538496 (E_RNA) where: Base-Base interactions energy: -461.219 where: short stacking energy: -169.669 Base-Backbone interact. energy: 2.208 local terms energy: -187.526882 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.795 (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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -622.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.922153 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.006 local terms energy: -189.643100 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.522 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -588.536124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047290 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.669 local terms energy: -166.619992 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -43.199 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -551.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.382515 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -146.445 Base-Backbone interact. energy: 2.564 local terms energy: -163.144688 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -38.782 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: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -562.054226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667609 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -140.419 Base-Backbone interact. energy: -1.601 local terms energy: -182.447453 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -45.296 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: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -509.449517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.449517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.697219 (E_RNA) where: Base-Base interactions energy: -352.443 where: short stacking energy: -123.551 Base-Backbone interact. energy: -1.303 local terms energy: -155.951494 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -29.272 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: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -720.867056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.867056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.208067 (E_RNA) where: Base-Base interactions energy: -512.850 where: short stacking energy: -187.774 Base-Backbone interact. energy: 0.986 local terms energy: -209.344592 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -57.337 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -710.089989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.089989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.345559 (E_RNA) where: Base-Base interactions energy: -497.663 where: short stacking energy: -183.147 Base-Backbone interact. energy: -0.218 local terms energy: -213.464645 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -55.646 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: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -647.376225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.376225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.965222 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.185 local terms energy: -204.945998 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -49.586 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -641.343273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.343273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.752093 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -173.116 Base-Backbone interact. energy: 0.121 local terms energy: -206.528619 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -663.957227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.957227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.338172 (E_RNA) where: Base-Base interactions energy: -459.914 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.067 local terms energy: -204.357631 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.381 (S_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: 41 Temperature: 1.150000 Total energy: -633.892663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.892663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.325920 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -155.687 Base-Backbone interact. energy: -1.743 local terms energy: -201.872144 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -39.186 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -567.739621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.739621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182392 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -151.198 Base-Backbone interact. energy: 1.607 local terms energy: -163.686686 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -30.372 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: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -605.300555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.300555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.465763 (E_RNA) where: Base-Base interactions energy: -408.099 where: short stacking energy: -154.521 Base-Backbone interact. energy: 0.100 local terms energy: -198.467056 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -44.663 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -513.916780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.916780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.241299 (E_RNA) where: Base-Base interactions energy: -347.384 where: short stacking energy: -119.214 Base-Backbone interact. energy: 0.216 local terms energy: -168.073388 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. 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: -509.190746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.190746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.675577 (E_RNA) where: Base-Base interactions energy: -357.467 where: short stacking energy: -121.306 Base-Backbone interact. energy: 1.378 local terms energy: -154.586800 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -34.323 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -744.576069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.576069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.922818 (E_RNA) where: Base-Base interactions energy: -523.765 where: short stacking energy: -199.900 Base-Backbone interact. energy: 0.153 local terms energy: -221.310881 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -716.275570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.275570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.757456 (E_RNA) where: Base-Base interactions energy: -518.801 where: short stacking energy: -186.714 Base-Backbone interact. energy: -0.220 local terms energy: -197.736047 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.153 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -675.992773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.992773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.751543 (E_RNA) where: Base-Base interactions energy: -483.378 where: short stacking energy: -183.802 Base-Backbone interact. energy: 0.477 local terms energy: -193.850571 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -53.656 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -656.144993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.144993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045574 (E_RNA) where: Base-Base interactions energy: -454.370 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.932 local terms energy: -201.743875 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -44.838 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -655.731470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.731470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.028280 (E_RNA) where: Base-Base interactions energy: -461.668 where: short stacking energy: -171.727 Base-Backbone interact. energy: -1.895 local terms energy: -193.465083 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 1.297 (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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -628.328219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.328219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.499785 (E_RNA) where: Base-Base interactions energy: -444.224 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.588 local terms energy: -183.688063 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.172 (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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -580.000290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.730214 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.136 local terms energy: -172.869134 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -43.068 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: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -571.967958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.967958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769168 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.669 local terms energy: -158.525715 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -42.994 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -535.537613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.258666 (E_RNA) where: Base-Base interactions energy: -361.444 where: short stacking energy: -142.002 Base-Backbone interact. energy: 1.198 local terms energy: -176.012848 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -41.640 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: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -503.146680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548616 (E_RNA) where: Base-Base interactions energy: -353.802 where: short stacking energy: -127.877 Base-Backbone interact. energy: 6.209 local terms energy: -157.955356 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -30.551 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: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -719.140785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.140785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.130811 (E_RNA) where: Base-Base interactions energy: -491.946 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.229 local terms energy: -227.955286 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -53.364 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -683.033824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.033824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.486131 (E_RNA) where: Base-Base interactions energy: -463.112 where: short stacking energy: -185.246 Base-Backbone interact. energy: -0.969 local terms energy: -220.404973 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -55.873 Dist. restrs. and SS energy: 1.452 (S_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: 43 Temperature: 1.000000 Total energy: -695.011130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.011130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.196314 (E_RNA) where: Base-Base interactions energy: -500.646 where: short stacking energy: -177.090 Base-Backbone interact. energy: -1.031 local terms energy: -193.519942 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -676.601955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.601955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.318273 (E_RNA) where: Base-Base interactions energy: -475.499 where: short stacking energy: -179.323 Base-Backbone interact. energy: -1.242 local terms energy: -200.577300 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -49.380 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -648.196410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.196410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.109120 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -183.287 Base-Backbone interact. energy: -1.228 local terms energy: -191.776444 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -52.451 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -621.403177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.403177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.179146 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.562 local terms energy: -188.854761 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -45.080 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -580.037989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.037989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564862 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.562 local terms energy: -180.244221 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -43.543 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -563.711659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793860 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -153.383 Base-Backbone interact. energy: -1.581 local terms energy: -170.402194 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -39.591 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -540.454784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.454784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477351 (E_RNA) where: Base-Base interactions energy: -364.195 where: short stacking energy: -134.809 Base-Backbone interact. energy: 1.728 local terms energy: -179.010781 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -36.536 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: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -500.141334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.124221 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.403 local terms energy: -162.973645 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -34.130 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -711.237755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.237755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.956358 (E_RNA) where: Base-Base interactions energy: -489.422 where: short stacking energy: -184.588 Base-Backbone interact. energy: 0.606 local terms energy: -223.139941 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -57.319 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -690.231843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.231843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.605077 (E_RNA) where: Base-Base interactions energy: -469.616 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.591 local terms energy: -221.398040 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 1.373 (S_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: 44 Temperature: 1.000000 Total energy: -688.181203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.181203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.498024 (E_RNA) where: Base-Base interactions energy: -483.285 where: short stacking energy: -181.358 Base-Backbone interact. energy: -0.733 local terms energy: -204.480497 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -57.536 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -681.854366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.854366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.504218 (E_RNA) where: Base-Base interactions energy: -466.010 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.682 local terms energy: -215.812561 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -54.589 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -663.295733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.295733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.161247 (E_RNA) where: Base-Base interactions energy: -461.736 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.416 local terms energy: -202.009213 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -51.300 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -608.442484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.442484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.254195 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.236 local terms energy: -181.492274 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -41.356 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -590.064445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298135 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.924 local terms energy: -198.777450 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -45.214 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -593.774351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105287 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.841 local terms energy: -172.837624 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -38.971 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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -515.518262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.731747 (E_RNA) where: Base-Base interactions energy: -353.090 where: short stacking energy: -133.145 Base-Backbone interact. energy: 7.074 local terms energy: -170.716223 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.213 (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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -534.926450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.926450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948021 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.130 local terms energy: -174.112576 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -46.860 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -728.288155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.288155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.741914 (E_RNA) where: Base-Base interactions energy: -514.825 where: short stacking energy: -193.272 Base-Backbone interact. energy: -1.358 local terms energy: -212.559217 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -55.016 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -699.125908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.125908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.534409 (E_RNA) where: Base-Base interactions energy: -481.328 where: short stacking energy: -186.279 Base-Backbone interact. energy: -0.064 local terms energy: -218.142342 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -53.467 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -687.673100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.673100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.297352 (E_RNA) where: Base-Base interactions energy: -475.806 where: short stacking energy: -180.910 Base-Backbone interact. energy: 0.834 local terms energy: -213.325162 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.624 (S_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: 45 Temperature: 1.050000 Total energy: -658.419822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.419822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.593696 (E_RNA) where: Base-Base interactions energy: -458.858 where: short stacking energy: -180.246 Base-Backbone interact. energy: 0.571 local terms energy: -201.306920 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -49.033 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -666.479622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.479622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.099267 (E_RNA) where: Base-Base interactions energy: -474.307 where: short stacking energy: -190.646 Base-Backbone interact. energy: -0.513 local terms energy: -192.279551 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -55.108 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -605.843083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280636 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -161.963 Base-Backbone interact. energy: -1.238 local terms energy: -176.356280 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -41.955 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -599.030438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150430 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.341 local terms energy: -182.974689 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -542.596986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011617 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -137.206 Base-Backbone interact. energy: -1.925 local terms energy: -168.625099 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -35.809 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -524.361495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.361495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.113956 (E_RNA) where: Base-Base interactions energy: -356.273 where: short stacking energy: -132.181 Base-Backbone interact. energy: 0.023 local terms energy: -168.863428 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -38.671 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: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -531.540508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.540508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.045145 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -129.845 Base-Backbone interact. energy: 5.147 local terms energy: -156.692879 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -30.371 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -728.588223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.588223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.287066 (E_RNA) where: Base-Base interactions energy: -507.479 where: short stacking energy: -192.595 Base-Backbone interact. energy: -0.703 local terms energy: -221.105169 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.699 (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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -693.649486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.649486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.166202 (E_RNA) where: Base-Base interactions energy: -480.122 where: short stacking energy: -180.513 Base-Backbone interact. energy: -1.158 local terms energy: -212.885961 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -50.655 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -677.603069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.603069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.165057 (E_RNA) where: Base-Base interactions energy: -465.982 where: short stacking energy: -176.415 Base-Backbone interact. energy: 0.340 local terms energy: -213.523161 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -49.187 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -664.140578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.140578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.792616 (E_RNA) where: Base-Base interactions energy: -449.678 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.280 local terms energy: -214.834307 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -52.480 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -623.701016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.701016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.110816 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -170.325 Base-Backbone interact. energy: -2.221 local terms energy: -194.787678 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.271 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -631.777600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.777600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.563212 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -167.995 Base-Backbone interact. energy: -1.937 local terms energy: -192.723060 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.070 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: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -588.704146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399680 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -150.270 Base-Backbone interact. energy: 2.006 local terms energy: -194.240219 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -38.034 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -543.949864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.949864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608675 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -148.975 Base-Backbone interact. energy: 4.260 local terms energy: -170.152739 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -535.406935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265633 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.217 local terms energy: -153.595878 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -44.619 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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -515.542227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541140 (E_RNA) where: Base-Base interactions energy: -355.689 where: short stacking energy: -122.257 Base-Backbone interact. energy: 9.721 local terms energy: -170.572736 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -31.782 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: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -729.424739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.424739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.467779 (E_RNA) where: Base-Base interactions energy: -521.327 where: short stacking energy: -183.431 Base-Backbone interact. energy: -2.057 local terms energy: -207.083086 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -58.291 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -727.755120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.755120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.133238 (E_RNA) where: Base-Base interactions energy: -516.716 where: short stacking energy: -184.585 Base-Backbone interact. energy: 0.128 local terms energy: -211.545461 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -58.435 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -679.816385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.816385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.396022 (E_RNA) where: Base-Base interactions energy: -472.454 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.639 local terms energy: -208.303095 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -52.924 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -663.638612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.638612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.992842 (E_RNA) where: Base-Base interactions energy: -457.159 where: short stacking energy: -181.640 Base-Backbone interact. energy: -0.961 local terms energy: -205.873646 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -52.616 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: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -649.965000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.965000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.083364 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -167.352 Base-Backbone interact. energy: 0.433 local terms energy: -199.232685 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -53.459 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -642.500216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.500216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.333398 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -171.091 Base-Backbone interact. energy: -1.076 local terms energy: -199.517013 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -44.470 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -615.018742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.018742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.156815 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -153.815 Base-Backbone interact. energy: -1.130 local terms energy: -175.773580 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -563.314974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184905 (E_RNA) where: Base-Base interactions energy: -381.673 where: short stacking energy: -149.942 Base-Backbone interact. energy: -2.027 local terms energy: -180.485113 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.870 (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: 47 Temperature: 1.300000 Total energy: -531.357227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.971717 (E_RNA) where: Base-Base interactions energy: -369.434 where: short stacking energy: -137.992 Base-Backbone interact. energy: 0.307 local terms energy: -163.844740 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -41.731 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -523.214495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.214495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.992532 (E_RNA) where: Base-Base interactions energy: -359.292 where: short stacking energy: -143.459 Base-Backbone interact. energy: -0.399 local terms energy: -165.301392 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 1.778 (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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -720.430109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.430109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.466083 (E_RNA) where: Base-Base interactions energy: -518.953 where: short stacking energy: -195.923 Base-Backbone interact. energy: 1.690 local terms energy: -204.203159 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -53.138 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: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -706.231336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.231336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.939124 (E_RNA) where: Base-Base interactions energy: -495.461 where: short stacking energy: -187.475 Base-Backbone interact. energy: 2.332 local terms energy: -214.810168 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -53.603 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -682.998387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.998387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.606849 (E_RNA) where: Base-Base interactions energy: -470.012 where: short stacking energy: -182.578 Base-Backbone interact. energy: -0.699 local terms energy: -212.896585 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -55.781 Dist. restrs. and SS energy: 0.608 (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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -677.605955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.605955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.966460 (E_RNA) where: Base-Base interactions energy: -486.321 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.020 local terms energy: -192.625105 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -55.175 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: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -627.140615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.140615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.949604 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.594 local terms energy: -192.067148 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -42.371 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: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -657.164092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.164092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.311873 (E_RNA) where: Base-Base interactions energy: -448.661 where: short stacking energy: -170.988 Base-Backbone interact. energy: -1.518 local terms energy: -208.133131 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -597.947535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175130 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -151.243 Base-Backbone interact. energy: -1.179 local terms energy: -175.656860 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 1.228 (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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -536.754542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.754542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.360065 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -134.341 Base-Backbone interact. energy: -2.534 local terms energy: -180.433913 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 4.606 (S_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: 48 Temperature: 1.300000 Total energy: -582.096423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541233 (E_RNA) where: Base-Base interactions energy: -397.151 where: short stacking energy: -150.566 Base-Backbone interact. energy: 0.112 local terms energy: -185.502184 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -40.340 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: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -520.117870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.117870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.740608 (E_RNA) where: Base-Base interactions energy: -357.190 where: short stacking energy: -138.542 Base-Backbone interact. energy: 1.211 local terms energy: -164.761707 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -33.557 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: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -709.148879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.148879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.057500 (E_RNA) where: Base-Base interactions energy: -498.166 where: short stacking energy: -184.446 Base-Backbone interact. energy: -1.979 local terms energy: -209.912147 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -46.610 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -711.965014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.965014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.526768 (E_RNA) where: Base-Base interactions energy: -494.332 where: short stacking energy: -186.815 Base-Backbone interact. energy: -1.830 local terms energy: -216.364292 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -52.960 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: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -684.685527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.685527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.175162 (E_RNA) where: Base-Base interactions energy: -470.578 where: short stacking energy: -176.336 Base-Backbone interact. energy: -0.459 local terms energy: -216.138164 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 2.490 (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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -660.439414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.439414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.623347 (E_RNA) where: Base-Base interactions energy: -453.014 where: short stacking energy: -166.090 Base-Backbone interact. energy: 1.674 local terms energy: -210.283299 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -54.166 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -623.259701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.259701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.654528 (E_RNA) where: Base-Base interactions energy: -447.539 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.370 local terms energy: -175.745991 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -41.571 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: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -659.005758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.005758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.611155 (E_RNA) where: Base-Base interactions energy: -469.370 where: short stacking energy: -167.958 Base-Backbone interact. energy: -1.805 local terms energy: -188.435687 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -54.655 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: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -619.422596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.422596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.676047 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -153.972 Base-Backbone interact. energy: -1.497 local terms energy: -174.613217 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -44.650 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -587.362095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.362095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.658875 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -149.398 Base-Backbone interact. energy: -2.150 local terms energy: -171.616475 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.297 (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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -528.323219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.323219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.781957 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -133.561 Base-Backbone interact. energy: 3.981 local terms energy: -159.228410 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -33.659 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: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -517.504514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.014458 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -136.162 Base-Backbone interact. energy: 0.174 local terms energy: -150.468191 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -41.860 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -724.876981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.876981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.727663 (E_RNA) where: Base-Base interactions energy: -507.384 where: short stacking energy: -183.731 Base-Backbone interact. energy: -0.873 local terms energy: -217.470124 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -57.522 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -704.703517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.703517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.211135 (E_RNA) where: Base-Base interactions energy: -486.525 where: short stacking energy: -182.872 Base-Backbone interact. energy: -0.602 local terms energy: -218.083227 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -57.752 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -680.793275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.793275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.098949 (E_RNA) where: Base-Base interactions energy: -473.176 where: short stacking energy: -179.196 Base-Backbone interact. energy: -0.292 local terms energy: -207.631209 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 0.306 (S_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: 50 Temperature: 1.050000 Total energy: -674.297449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.297449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.113182 (E_RNA) where: Base-Base interactions energy: -467.095 where: short stacking energy: -165.811 Base-Backbone interact. energy: -1.135 local terms energy: -206.883184 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -54.309 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -660.626099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.626099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.310812 (E_RNA) where: Base-Base interactions energy: -463.868 where: short stacking energy: -176.270 Base-Backbone interact. energy: -1.869 local terms energy: -195.573728 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -47.737 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -614.710273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.710273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.517224 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.186 local terms energy: -201.572025 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -42.796 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -605.055163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.469794 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -154.780 Base-Backbone interact. energy: -3.026 local terms energy: -184.182587 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -51.593 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -587.917023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.917023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902820 (E_RNA) where: Base-Base interactions energy: -397.425 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.485 local terms energy: -190.992247 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.986 (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: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -516.792772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.640611 (E_RNA) where: Base-Base interactions energy: -364.716 where: short stacking energy: -127.212 Base-Backbone interact. energy: -1.214 local terms energy: -151.710691 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -28.442 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -523.872161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.872161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.032320 (E_RNA) where: Base-Base interactions energy: -354.970 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.344 local terms energy: -173.719092 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 5.160 (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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -722.306177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.306177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.834763 (E_RNA) where: Base-Base interactions energy: -497.875 where: short stacking energy: -195.661 Base-Backbone interact. energy: -0.775 local terms energy: -224.185009 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -56.202 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -705.762230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.762230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.066558 (E_RNA) where: Base-Base interactions energy: -495.618 where: short stacking energy: -196.055 Base-Backbone interact. energy: -1.163 local terms energy: -209.284693 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -56.480 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -708.188866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.188866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.701541 (E_RNA) where: Base-Base interactions energy: -492.612 where: short stacking energy: -183.824 Base-Backbone interact. energy: -1.273 local terms energy: -214.817473 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -55.728 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -682.060906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.060906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.716894 (E_RNA) where: Base-Base interactions energy: -473.994 where: short stacking energy: -171.516 Base-Backbone interact. energy: -1.928 local terms energy: -206.794821 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -55.633 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: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -654.887009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.887009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.855739 (E_RNA) where: Base-Base interactions energy: -463.987 where: short stacking energy: -171.941 Base-Backbone interact. energy: -1.501 local terms energy: -190.367312 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.064 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: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -623.044243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.044243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.654357 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -159.507 Base-Backbone interact. energy: 0.638 local terms energy: -184.853333 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -46.682 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -620.444045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.444045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.177267 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -157.377 Base-Backbone interact. energy: -1.042 local terms energy: -197.435815 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -52.504 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -611.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.151150 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.994 local terms energy: -184.324196 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -515.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.833949 (E_RNA) where: Base-Base interactions energy: -367.594 where: short stacking energy: -136.972 Base-Backbone interact. energy: 3.970 local terms energy: -153.209962 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -516.905868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.905868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.463843 (E_RNA) where: Base-Base interactions energy: -360.899 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.086 local terms energy: -157.478561 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -719.795563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.795563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.337765 (E_RNA) where: Base-Base interactions energy: -499.541 where: short stacking energy: -168.217 Base-Backbone interact. energy: -2.183 local terms energy: -218.613159 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -53.549 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -693.912730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.912730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.080914 (E_RNA) where: Base-Base interactions energy: -481.115 where: short stacking energy: -197.956 Base-Backbone interact. energy: 0.878 local terms energy: -213.844192 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: 0.168 (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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -687.145296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.145296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.773468 (E_RNA) where: Base-Base interactions energy: -481.456 where: short stacking energy: -178.158 Base-Backbone interact. energy: -0.541 local terms energy: -205.776465 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -56.793 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: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -676.325088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.325088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.855308 (E_RNA) where: Base-Base interactions energy: -473.839 where: short stacking energy: -183.075 Base-Backbone interact. energy: 2.680 local terms energy: -205.696178 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -55.174 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -661.704607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.704607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.348421 (E_RNA) where: Base-Base interactions energy: -467.030 where: short stacking energy: -160.399 Base-Backbone interact. energy: 0.210 local terms energy: -195.527810 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -56.405 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -626.083460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.083460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.811180 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.596 local terms energy: -184.264871 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -49.216 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -621.304908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.304908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.979389 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -156.214 Base-Backbone interact. energy: -1.370 local terms energy: -198.949379 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -596.857233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.857233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290777 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.755 local terms energy: -167.886525 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -527.665512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.665512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070003 (E_RNA) where: Base-Base interactions energy: -349.729 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.691 local terms energy: -178.649526 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -34.463 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: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -514.329548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.329548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313769 (E_RNA) where: Base-Base interactions energy: -333.665 where: short stacking energy: -128.672 Base-Backbone interact. energy: 2.476 local terms energy: -185.124842 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.525 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -719.841960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.841960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.475939 (E_RNA) where: Base-Base interactions energy: -504.186 where: short stacking energy: -191.301 Base-Backbone interact. energy: -1.318 local terms energy: -214.971801 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -53.852 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -702.762367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.762367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.172729 (E_RNA) where: Base-Base interactions energy: -481.178 where: short stacking energy: -184.285 Base-Backbone interact. energy: 0.937 local terms energy: -222.930979 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -59.423 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -684.068496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.068496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.330779 (E_RNA) where: Base-Base interactions energy: -472.543 where: short stacking energy: -173.824 Base-Backbone interact. energy: -2.596 local terms energy: -209.191724 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -49.759 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -658.186232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.186232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.006892 (E_RNA) where: Base-Base interactions energy: -469.433 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.416 local terms energy: -189.157686 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -46.201 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -648.837309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.837309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.769249 (E_RNA) where: Base-Base interactions energy: -464.151 where: short stacking energy: -176.582 Base-Backbone interact. energy: 4.716 local terms energy: -190.333868 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -49.330 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -624.374264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.374264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.843210 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -152.446 Base-Backbone interact. energy: 0.796 local terms energy: -192.222914 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -52.362 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: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -613.677463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.354668 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -158.334 Base-Backbone interact. energy: -1.019 local terms energy: -178.970463 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 1.677 (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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -564.019779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870311 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -155.858 Base-Backbone interact. energy: -1.173 local terms energy: -149.042878 where: bonds (distance) C4'-P energy: -3.609 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -41.984 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -522.341210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.341210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.437473 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -131.315 Base-Backbone interact. energy: 1.160 local terms energy: -168.489949 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -28.969 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -527.695045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.695045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603543 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -132.828 Base-Backbone interact. energy: 2.323 local terms energy: -162.969867 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -30.490 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -729.405173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.405173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.208724 (E_RNA) where: Base-Base interactions energy: -515.882 where: short stacking energy: -177.953 Base-Backbone interact. energy: -2.280 local terms energy: -212.046860 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.804 (S_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: 54 Temperature: 0.950000 Total energy: -695.516008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.516008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.343499 (E_RNA) where: Base-Base interactions energy: -482.732 where: short stacking energy: -184.260 Base-Backbone interact. energy: -1.922 local terms energy: -211.689246 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -54.439 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: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -664.178267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.178267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.720347 (E_RNA) where: Base-Base interactions energy: -469.299 where: short stacking energy: -181.506 Base-Backbone interact. energy: -1.897 local terms energy: -193.523434 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.775 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -677.365843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.365843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.844538 (E_RNA) where: Base-Base interactions energy: -470.865 where: short stacking energy: -188.112 Base-Backbone interact. energy: -0.535 local terms energy: -206.444762 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -52.992 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -631.515598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.515598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.822691 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.247 local terms energy: -182.871794 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -44.927 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -621.168202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.168202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.739438 (E_RNA) where: Base-Base interactions energy: -453.249 where: short stacking energy: -164.433 Base-Backbone interact. energy: 2.307 local terms energy: -171.797343 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -616.583304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.583304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.829356 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -157.283 Base-Backbone interact. energy: 2.665 local terms energy: -196.051286 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.246 (S_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: 54 Temperature: 1.250000 Total energy: -619.739700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.739700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.406850 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.503 local terms energy: -182.568744 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -49.578 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -543.221098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.220503 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -144.076 Base-Backbone interact. energy: -1.036 local terms energy: -168.928216 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -34.567 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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -486.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.523108 (E_RNA) where: Base-Base interactions energy: -333.173 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.685 local terms energy: -153.665523 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -32.575 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -728.500666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.500666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.958413 (E_RNA) where: Base-Base interactions energy: -505.569 where: short stacking energy: -189.844 Base-Backbone interact. energy: -0.845 local terms energy: -223.544311 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -55.817 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -693.587459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.587459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.949994 (E_RNA) where: Base-Base interactions energy: -496.936 where: short stacking energy: -183.676 Base-Backbone interact. energy: -0.392 local terms energy: -196.622458 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -56.047 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -674.893433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.893433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.262866 (E_RNA) where: Base-Base interactions energy: -472.721 where: short stacking energy: -173.597 Base-Backbone interact. energy: -1.605 local terms energy: -202.937610 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -60.010 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -658.927781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.927781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.783890 (E_RNA) where: Base-Base interactions energy: -458.336 where: short stacking energy: -166.874 Base-Backbone interact. energy: 0.973 local terms energy: -202.421422 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -52.536 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -640.126020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.126020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.809191 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -166.177 Base-Backbone interact. energy: 1.498 local terms energy: -203.085930 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -54.439 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: 55 Temperature: 1.150000 Total energy: -645.462181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.462181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.540928 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -174.576 Base-Backbone interact. energy: -1.453 local terms energy: -199.852871 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -54.603 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: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -576.772318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.610993 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -135.856 Base-Backbone interact. energy: -1.640 local terms energy: -178.061481 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. 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: -542.112109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.112109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.791462 (E_RNA) where: Base-Base interactions energy: -360.171 where: short stacking energy: -120.049 Base-Backbone interact. energy: 0.037 local terms energy: -183.657243 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -30.570 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -563.696802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384928 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -139.473 Base-Backbone interact. energy: -1.080 local terms energy: -148.787617 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -27.712 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -508.858959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.858959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.603817 (E_RNA) where: Base-Base interactions energy: -359.831 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.838 local terms energy: -156.934881 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -727.111938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.111938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.293365 (E_RNA) where: Base-Base interactions energy: -509.476 where: short stacking energy: -192.974 Base-Backbone interact. energy: -1.487 local terms energy: -216.329632 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -62.237 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -712.726814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.726814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.448474 (E_RNA) where: Base-Base interactions energy: -502.502 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.493 local terms energy: -210.452700 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.722 (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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -689.316769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.316769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.789372 (E_RNA) where: Base-Base interactions energy: -496.052 where: short stacking energy: -184.544 Base-Backbone interact. energy: -0.660 local terms energy: -194.078023 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 1.473 (S_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: 56 Temperature: 1.050000 Total energy: -647.229083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.229083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.804530 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -174.881 Base-Backbone interact. energy: 3.302 local terms energy: -201.477810 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -54.476 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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -637.021224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.021224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123354 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -165.461 Base-Backbone interact. energy: -1.595 local terms energy: -196.553263 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -50.829 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -641.113734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.113734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.430686 (E_RNA) where: Base-Base interactions energy: -451.532 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.038 local terms energy: -193.860419 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: 4.317 (S_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: -583.702466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.702466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883853 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -146.587 Base-Backbone interact. energy: 0.341 local terms energy: -168.579551 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -35.818 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -584.757046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892244 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -157.040 Base-Backbone interact. energy: 3.927 local terms energy: -152.202604 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -38.271 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -549.803701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.803701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413930 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -146.907 Base-Backbone interact. energy: 0.892 local terms energy: -163.833842 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -36.149 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: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -520.879505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.879505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.034698 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.636 local terms energy: -153.064610 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -25.406 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: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -711.656285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.656285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.326771 (E_RNA) where: Base-Base interactions energy: -484.497 where: short stacking energy: -195.448 Base-Backbone interact. energy: 2.072 local terms energy: -229.901718 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -58.211 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -713.320079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.320079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.745282 (E_RNA) where: Base-Base interactions energy: -502.724 where: short stacking energy: -177.713 Base-Backbone interact. energy: -0.846 local terms energy: -211.176108 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 1.425 (S_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: 57 Temperature: 1.000000 Total energy: -684.104292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.104292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.992250 (E_RNA) where: Base-Base interactions energy: -480.824 where: short stacking energy: -178.560 Base-Backbone interact. energy: 0.313 local terms energy: -204.481453 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -48.396 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -645.831302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.831302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.641638 (E_RNA) where: Base-Base interactions energy: -458.182 where: short stacking energy: -179.465 Base-Backbone interact. energy: -0.011 local terms energy: -188.448757 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -52.704 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -662.962251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.962251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.727563 (E_RNA) where: Base-Base interactions energy: -475.224 where: short stacking energy: -176.029 Base-Backbone interact. energy: 1.738 local terms energy: -190.241271 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.765 (S_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: 57 Temperature: 1.150000 Total energy: -615.106119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.106119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821568 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.385 local terms energy: -175.947628 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -42.606 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -594.396866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.396866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935787 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.503 local terms energy: -175.493442 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -42.368 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: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -579.012999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.012999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174072 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -156.576 Base-Backbone interact. energy: -1.855 local terms energy: -162.846481 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -44.610 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -559.346078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.735888 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -153.760 Base-Backbone interact. energy: 0.093 local terms energy: -159.481111 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.167 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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -506.211489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.211489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.577523 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.782 local terms energy: -148.512901 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 4.366 (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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -718.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.199828 (E_RNA) where: Base-Base interactions energy: -512.425 where: short stacking energy: -184.965 Base-Backbone interact. energy: -0.351 local terms energy: -206.423858 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -56.915 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -698.959089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.959089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.725659 (E_RNA) where: Base-Base interactions energy: -493.914 where: short stacking energy: -197.061 Base-Backbone interact. energy: -0.025 local terms energy: -206.785801 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -694.779158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.779158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.102688 (E_RNA) where: Base-Base interactions energy: -488.733 where: short stacking energy: -184.843 Base-Backbone interact. energy: -0.884 local terms energy: -207.485912 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. 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: -661.142655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.142655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.299437 (E_RNA) where: Base-Base interactions energy: -470.377 where: short stacking energy: -174.317 Base-Backbone interact. energy: 1.070 local terms energy: -192.993141 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.087 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: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -650.073153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.073153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.456339 (E_RNA) where: Base-Base interactions energy: -461.819 where: short stacking energy: -163.813 Base-Backbone interact. energy: -1.116 local terms energy: -188.521425 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 1.383 (S_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: 58 Temperature: 1.150000 Total energy: -636.382935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.382935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.426263 (E_RNA) where: Base-Base interactions energy: -445.474 where: short stacking energy: -157.241 Base-Backbone interact. energy: 1.528 local terms energy: -194.479937 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -45.011 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -616.197918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.197918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.817190 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -160.902 Base-Backbone interact. energy: 5.650 local terms energy: -188.204156 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -40.641 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: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -545.926328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075638 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.988 local terms energy: -179.656256 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.149 (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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -554.279062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713885 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -131.330 Base-Backbone interact. energy: 0.631 local terms energy: -175.198458 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -41.350 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -505.779334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.779334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744414 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -114.087 Base-Backbone interact. energy: -1.044 local terms energy: -165.552730 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.965 (S_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: 59 Temperature: 0.900000 Total energy: -740.643193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.643193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.465934 (E_RNA) where: Base-Base interactions energy: -522.612 where: short stacking energy: -204.058 Base-Backbone interact. energy: 1.132 local terms energy: -219.985608 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -54.165 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -708.921171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.921171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.454587 (E_RNA) where: Base-Base interactions energy: -502.650 where: short stacking energy: -184.302 Base-Backbone interact. energy: -1.477 local terms energy: -205.327901 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -52.496 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: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -696.973135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.973135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.559936 (E_RNA) where: Base-Base interactions energy: -476.649 where: short stacking energy: -181.715 Base-Backbone interact. energy: -1.146 local terms energy: -219.765588 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -665.589358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.589358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.125239 (E_RNA) where: Base-Base interactions energy: -460.290 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.773 local terms energy: -205.062314 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. 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: -653.036226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.036226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.827593 (E_RNA) where: Base-Base interactions energy: -461.269 where: short stacking energy: -190.709 Base-Backbone interact. energy: 4.309 local terms energy: -196.867651 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -56.070 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -611.940323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.737255 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.614 local terms energy: -184.779004 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.797 (S_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: 59 Temperature: 1.200000 Total energy: -589.006472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.006472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360570 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.299 local terms energy: -193.732200 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -45.918 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: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -591.892596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335650 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.188 local terms energy: -179.394394 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -39.992 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -553.004502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601280 (E_RNA) where: Base-Base interactions energy: -373.464 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.383 local terms energy: -179.753786 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -40.522 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -493.578948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867678 (E_RNA) where: Base-Base interactions energy: -338.677 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.277 local terms energy: -158.913399 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 4.289 (S_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: 60 Temperature: 0.900000 Total energy: -719.065581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.065581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.072160 (E_RNA) where: Base-Base interactions energy: -493.149 where: short stacking energy: -191.769 Base-Backbone interact. energy: 0.028 local terms energy: -226.951639 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -54.870 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -702.873430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.873430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.954770 (E_RNA) where: Base-Base interactions energy: -506.678 where: short stacking energy: -173.901 Base-Backbone interact. energy: 1.242 local terms energy: -198.518590 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -45.105 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -689.091063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.091063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.994176 (E_RNA) where: Base-Base interactions energy: -467.357 where: short stacking energy: -189.625 Base-Backbone interact. energy: -0.577 local terms energy: -222.059980 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -49.627 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -649.326626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.326626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.165912 (E_RNA) where: Base-Base interactions energy: -454.219 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.307 local terms energy: -195.639531 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.839 (S_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: 60 Temperature: 1.100000 Total energy: -630.099518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.099518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.720093 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.894 local terms energy: -200.607327 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -643.790038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.790038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.205210 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -167.583 Base-Backbone interact. energy: -1.152 local terms energy: -202.251107 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -51.312 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -605.691927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.691927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556222 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -150.280 Base-Backbone interact. energy: 0.234 local terms energy: -191.763836 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -47.481 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -557.818555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935858 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -137.253 Base-Backbone interact. energy: 0.926 local terms energy: -161.026992 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 1.117 (S_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: 60 Temperature: 1.300000 Total energy: -535.408918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502682 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.573 local terms energy: -160.307456 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -33.931 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -485.114702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.114702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.450241 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.484 local terms energy: -156.319672 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 6.336 (S_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: 61 Temperature: 0.900000 Total energy: -734.126279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.126279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.598384 (E_RNA) where: Base-Base interactions energy: -513.510 where: short stacking energy: -197.382 Base-Backbone interact. energy: 0.895 local terms energy: -221.983053 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 0.472 (S_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: 61 Temperature: 0.950000 Total energy: -704.018521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.018521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.277067 (E_RNA) where: Base-Base interactions energy: -485.082 where: short stacking energy: -180.269 Base-Backbone interact. energy: 0.007 local terms energy: -219.202516 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -689.071562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.071562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.602580 (E_RNA) where: Base-Base interactions energy: -482.570 where: short stacking energy: -186.446 Base-Backbone interact. energy: -0.448 local terms energy: -206.583997 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -52.004 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -638.907964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.907964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.891131 (E_RNA) where: Base-Base interactions energy: -473.055 where: short stacking energy: -160.020 Base-Backbone interact. energy: 0.652 local terms energy: -167.487429 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -41.077 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: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -639.709936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.709936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.701477 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.653 local terms energy: -198.677732 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -48.221 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: 61 Temperature: 1.150000 Total energy: -630.827175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.827175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.782615 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -165.700 Base-Backbone interact. energy: -1.202 local terms energy: -186.238915 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.913 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -611.943654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.943654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.966563 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -154.216 Base-Backbone interact. energy: -1.154 local terms energy: -168.154669 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -51.268 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -565.563909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348412 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -136.822 Base-Backbone interact. energy: -1.007 local terms energy: -170.155062 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -43.413 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -543.474269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.474269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.991623 (E_RNA) where: Base-Base interactions energy: -378.550 where: short stacking energy: -137.370 Base-Backbone interact. energy: 0.140 local terms energy: -166.582088 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -34.325 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -490.894501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.894501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.886741 (E_RNA) where: Base-Base interactions energy: -329.682 where: short stacking energy: -139.494 Base-Backbone interact. energy: 0.721 local terms energy: -169.926195 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 7.992 (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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -712.997769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.997769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.881571 (E_RNA) where: Base-Base interactions energy: -497.595 where: short stacking energy: -177.993 Base-Backbone interact. energy: 1.046 local terms energy: -217.331940 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -53.905 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -686.834446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.834446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.179943 (E_RNA) where: Base-Base interactions energy: -470.563 where: short stacking energy: -173.266 Base-Backbone interact. energy: -1.210 local terms energy: -215.407265 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.345 (S_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: 62 Temperature: 1.000000 Total energy: -699.200185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.200185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.650851 (E_RNA) where: Base-Base interactions energy: -488.308 where: short stacking energy: -184.915 Base-Backbone interact. energy: -0.716 local terms energy: -210.627011 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -57.247 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -642.690602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.690602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.174481 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -163.855 Base-Backbone interact. energy: 0.163 local terms energy: -191.909604 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -49.844 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -637.181617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.181617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.534113 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.637 local terms energy: -197.609524 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -53.274 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -629.683377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.683377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.041596 (E_RNA) where: Base-Base interactions energy: -443.854 where: short stacking energy: -165.431 Base-Backbone interact. energy: 0.954 local terms energy: -187.141805 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -46.667 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -593.537887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524491 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -142.225 Base-Backbone interact. energy: -1.116 local terms energy: -195.610481 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -45.369 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -553.874374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.874374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249352 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.261 local terms energy: -177.246508 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 1.375 (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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -539.968326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.968326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.995513 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -148.752 Base-Backbone interact. energy: 1.677 local terms energy: -146.195930 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -36.045 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -443.265647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.265647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.462415 (E_RNA) where: Base-Base interactions energy: -314.407 where: short stacking energy: -109.325 Base-Backbone interact. energy: -1.651 local terms energy: -130.403457 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 3.197 (S_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: 63 Temperature: 0.900000 Total energy: -703.220987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.220987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.260311 (E_RNA) where: Base-Base interactions energy: -492.287 where: short stacking energy: -184.496 Base-Backbone interact. energy: -1.209 local terms energy: -209.764799 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -698.500783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.500783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.963680 (E_RNA) where: Base-Base interactions energy: -484.204 where: short stacking energy: -180.186 Base-Backbone interact. energy: 0.071 local terms energy: -214.830407 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -53.521 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -680.979698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.979698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.082714 (E_RNA) where: Base-Base interactions energy: -471.375 where: short stacking energy: -176.590 Base-Backbone interact. energy: 0.691 local terms energy: -211.398813 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -49.205 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -652.420998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.420998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.536131 (E_RNA) where: Base-Base interactions energy: -458.206 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.636 local terms energy: -193.694168 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.115 (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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -645.360895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.360895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.540321 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -161.414 Base-Backbone interact. energy: 0.013 local terms energy: -203.597043 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -56.739 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -621.881217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.881217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.927918 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.928 local terms energy: -187.647231 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 1.047 (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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -617.157630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.157630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.656481 (E_RNA) where: Base-Base interactions energy: -450.806 where: short stacking energy: -160.019 Base-Backbone interact. energy: -2.350 local terms energy: -164.500198 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.461 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -558.878157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180268 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -137.315 Base-Backbone interact. energy: 2.229 local terms energy: -173.287591 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -33.162 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -549.393886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.393886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476110 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.605 local terms energy: -168.140798 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -40.303 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -459.721576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.721576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.620551 (E_RNA) where: Base-Base interactions energy: -317.422 where: short stacking energy: -122.285 Base-Backbone interact. energy: 0.715 local terms energy: -147.912985 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 4.899 (S_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: 64 Temperature: 0.900000 Total energy: -713.146633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.146633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.382445 (E_RNA) where: Base-Base interactions energy: -496.882 where: short stacking energy: -197.492 Base-Backbone interact. energy: -0.445 local terms energy: -216.055740 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -57.880 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -686.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.955481 (E_RNA) where: Base-Base interactions energy: -478.682 where: short stacking energy: -185.938 Base-Backbone interact. energy: -0.059 local terms energy: -209.214520 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -46.843 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: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -681.638247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.638247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.550957 (E_RNA) where: Base-Base interactions energy: -485.021 where: short stacking energy: -178.487 Base-Backbone interact. energy: 0.155 local terms energy: -197.684508 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -43.164 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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -658.578404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.578404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.248992 (E_RNA) where: Base-Base interactions energy: -461.833 where: short stacking energy: -171.104 Base-Backbone interact. energy: 0.563 local terms energy: -197.979295 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.857 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -653.296580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.296580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.628906 (E_RNA) where: Base-Base interactions energy: -456.274 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.810 local terms energy: -197.545115 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 1.332 (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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -597.034674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.034674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829716 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -160.318 Base-Backbone interact. energy: 1.800 local terms energy: -173.544656 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.795 (S_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: 64 Temperature: 1.200000 Total energy: -604.897740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987281 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.501 local terms energy: -193.795929 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -42.298 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -592.954846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908353 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -155.597 Base-Backbone interact. energy: -1.417 local terms energy: -172.279364 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -46.822 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -560.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.401427 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -144.418 Base-Backbone interact. energy: -2.048 local terms energy: -158.373976 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -35.048 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: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -513.660879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.660879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.745592 (E_RNA) where: Base-Base interactions energy: -346.300 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.572 local terms energy: -167.873335 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -35.436 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -728.338974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.338974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.316675 (E_RNA) where: Base-Base interactions energy: -499.372 where: short stacking energy: -189.957 Base-Backbone interact. energy: -1.139 local terms energy: -228.805879 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -57.536 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -702.660923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.660923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.876765 (E_RNA) where: Base-Base interactions energy: -479.373 where: short stacking energy: -179.508 Base-Backbone interact. energy: 2.141 local terms energy: -225.644321 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -51.554 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: 65 Temperature: 1.000000 Total energy: -676.717052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.717052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.998842 (E_RNA) where: Base-Base interactions energy: -468.616 where: short stacking energy: -181.514 Base-Backbone interact. energy: -0.909 local terms energy: -207.474220 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.282 (S_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: 65 Temperature: 1.050000 Total energy: -663.962873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.962873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.776599 (E_RNA) where: Base-Base interactions energy: -463.001 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.620 local terms energy: -202.155905 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -50.393 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: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -638.682976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.682976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.972489 (E_RNA) where: Base-Base interactions energy: -444.408 where: short stacking energy: -169.823 Base-Backbone interact. energy: 0.351 local terms energy: -194.916169 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -43.516 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -621.133137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.133137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.537680 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -158.826 Base-Backbone interact. energy: 0.315 local terms energy: -185.127067 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -46.010 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: 65 Temperature: 1.200000 Total energy: -578.449427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093543 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.293 local terms energy: -185.136934 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -41.767 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: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -577.649767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358832 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.791 local terms energy: -170.531366 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -38.784 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -559.127378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296160 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.493 local terms energy: -161.020288 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -38.295 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: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -506.669646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.669646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.691273 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -142.683 Base-Backbone interact. energy: 2.081 local terms energy: -139.844930 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -30.836 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -699.643842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.643842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.009364 (E_RNA) where: Base-Base interactions energy: -481.108 where: short stacking energy: -176.923 Base-Backbone interact. energy: 0.852 local terms energy: -219.753931 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -54.635 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -715.775887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.775887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.582564 (E_RNA) where: Base-Base interactions energy: -503.663 where: short stacking energy: -189.759 Base-Backbone interact. energy: -0.880 local terms energy: -212.039339 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -59.374 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -684.867737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.867737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.361352 (E_RNA) where: Base-Base interactions energy: -476.809 where: short stacking energy: -186.876 Base-Backbone interact. energy: 1.094 local terms energy: -210.647132 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -57.368 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -664.879621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.879621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.311326 (E_RNA) where: Base-Base interactions energy: -458.198 where: short stacking energy: -167.900 Base-Backbone interact. energy: 1.187 local terms energy: -208.300561 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -49.681 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -655.855030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.855030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.462894 (E_RNA) where: Base-Base interactions energy: -455.169 where: short stacking energy: -178.729 Base-Backbone interact. energy: -0.338 local terms energy: -200.955333 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -625.086961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.086961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.612443 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -150.481 Base-Backbone interact. energy: 1.389 local terms energy: -192.388926 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -41.452 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -577.573061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722996 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.549 local terms energy: -161.599257 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -42.237 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: 66 Temperature: 1.250000 Total energy: -554.164597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.164597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.307741 (E_RNA) where: Base-Base interactions energy: -387.457 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.174 local terms energy: -169.676677 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -31.964 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -531.942827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.942827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.658967 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.355 local terms energy: -158.027692 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -36.582 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -524.659569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.659569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.534773 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.513 local terms energy: -152.423717 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -37.727 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -707.941809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.941809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.429158 (E_RNA) where: Base-Base interactions energy: -489.431 where: short stacking energy: -187.772 Base-Backbone interact. energy: -0.591 local terms energy: -218.406761 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -60.576 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -701.255954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.255954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.618150 (E_RNA) where: Base-Base interactions energy: -497.001 where: short stacking energy: -176.710 Base-Backbone interact. energy: -2.177 local terms energy: -203.439893 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.861 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: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -694.391439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.391439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.348072 (E_RNA) where: Base-Base interactions energy: -478.433 where: short stacking energy: -182.988 Base-Backbone interact. energy: 0.946 local terms energy: -217.861456 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -50.676 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: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -651.414638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.414638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.889730 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -164.357 Base-Backbone interact. energy: -1.005 local terms energy: -210.580830 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -51.758 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -638.035806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.035806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.403768 (E_RNA) where: Base-Base interactions energy: -448.032 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.946 local terms energy: -189.425822 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -590.943544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295270 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -165.031 Base-Backbone interact. energy: -2.097 local terms energy: -179.467598 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -46.617 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -591.749040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.749040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.269059 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.569 local terms energy: -151.676072 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -42.084 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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -566.092040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.092040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368622 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.413 local terms energy: -159.885109 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -516.796083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.456433 (E_RNA) where: Base-Base interactions energy: -352.953 where: short stacking energy: -122.815 Base-Backbone interact. energy: -1.449 local terms energy: -164.054608 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -32.627 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -541.654748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.654748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047522 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.337 local terms energy: -166.204838 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 2.393 (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: 68 Temperature: 0.900000 Total energy: -713.729987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.729987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.253112 (E_RNA) where: Base-Base interactions energy: -490.957 where: short stacking energy: -190.633 Base-Backbone interact. energy: -0.488 local terms energy: -222.808429 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -57.355 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -716.199614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.199614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.962882 (E_RNA) where: Base-Base interactions energy: -504.401 where: short stacking energy: -187.486 Base-Backbone interact. energy: -0.220 local terms energy: -212.340997 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -55.450 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -681.431419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.431419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.668714 (E_RNA) where: Base-Base interactions energy: -489.660 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.378 local terms energy: -191.630990 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.237 (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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -661.355936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.355936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.388671 (E_RNA) where: Base-Base interactions energy: -470.197 where: short stacking energy: -173.393 Base-Backbone interact. energy: 2.855 local terms energy: -195.047270 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -644.682601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.682601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.520312 (E_RNA) where: Base-Base interactions energy: -461.631 where: short stacking energy: -174.347 Base-Backbone interact. energy: -0.808 local terms energy: -183.081815 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -50.998 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -616.206470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.206470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.594545 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -176.081 Base-Backbone interact. energy: 0.075 local terms energy: -191.257728 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.826 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -591.169671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406908 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -157.912 Base-Backbone interact. energy: 0.159 local terms energy: -183.309725 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -49.958 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -559.665833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.665833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953728 (E_RNA) where: Base-Base interactions energy: -389.130 where: short stacking energy: -143.894 Base-Backbone interact. energy: 5.584 local terms energy: -176.407162 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.288 (S_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: 68 Temperature: 1.300000 Total energy: -549.899175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.727419 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -134.902 Base-Backbone interact. energy: 1.696 local terms energy: -165.591771 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -34.538 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -496.678421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904163 (E_RNA) where: Base-Base interactions energy: -340.124 where: short stacking energy: -121.163 Base-Backbone interact. energy: -2.372 local terms energy: -155.408161 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. 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: -741.418560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.418560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.310789 (E_RNA) where: Base-Base interactions energy: -510.375 where: short stacking energy: -195.166 Base-Backbone interact. energy: -2.158 local terms energy: -229.777196 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -60.026 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -707.343672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.343672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.069890 (E_RNA) where: Base-Base interactions energy: -494.745 where: short stacking energy: -182.389 Base-Backbone interact. energy: 0.078 local terms energy: -213.402442 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -57.508 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -689.192625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.192625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.080244 (E_RNA) where: Base-Base interactions energy: -478.000 where: short stacking energy: -180.196 Base-Backbone interact. energy: -0.410 local terms energy: -211.669504 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -55.345 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -679.364686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.364686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.037412 (E_RNA) where: Base-Base interactions energy: -472.605 where: short stacking energy: -178.379 Base-Backbone interact. energy: 0.117 local terms energy: -207.550217 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -53.515 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -647.408447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.408447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.946565 (E_RNA) where: Base-Base interactions energy: -460.231 where: short stacking energy: -171.247 Base-Backbone interact. energy: 1.548 local terms energy: -189.263062 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -636.452589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.543066 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -175.516 Base-Backbone interact. energy: -2.588 local terms energy: -199.863708 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -51.310 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -612.827576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.827576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.233855 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -158.659 Base-Backbone interact. energy: -1.745 local terms energy: -181.790791 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -42.085 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -592.296238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814401 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.863 local terms energy: -183.710047 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -42.272 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -540.007882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.007882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.979603 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -146.333 Base-Backbone interact. energy: 1.884 local terms energy: -155.227126 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -32.868 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -477.036902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.370875 (E_RNA) where: Base-Base interactions energy: -331.010 where: short stacking energy: -129.185 Base-Backbone interact. energy: -0.948 local terms energy: -146.413220 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -29.241 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -722.731324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.731324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.363946 (E_RNA) where: Base-Base interactions energy: -504.185 where: short stacking energy: -200.281 Base-Backbone interact. energy: -0.381 local terms energy: -219.797186 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -59.397 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -710.409130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.409130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.234264 (E_RNA) where: Base-Base interactions energy: -499.271 where: short stacking energy: -180.763 Base-Backbone interact. energy: -0.939 local terms energy: -211.023773 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -692.639638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.639638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.764808 (E_RNA) where: Base-Base interactions energy: -479.224 where: short stacking energy: -192.775 Base-Backbone interact. energy: -1.102 local terms energy: -213.437890 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. 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: -650.163979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.163979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.074678 (E_RNA) where: Base-Base interactions energy: -459.568 where: short stacking energy: -165.271 Base-Backbone interact. energy: 0.789 local terms energy: -192.296019 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -53.119 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -642.851186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.851186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.678308 (E_RNA) where: Base-Base interactions energy: -445.007 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.762 local terms energy: -197.908916 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -51.984 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -599.208145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163165 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -153.677 Base-Backbone interact. energy: 0.749 local terms energy: -193.057654 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -41.799 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: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -595.513278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140424 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -153.893 Base-Backbone interact. energy: 2.865 local terms energy: -178.469988 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -45.476 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -585.001874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467441 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -157.710 Base-Backbone interact. energy: -1.230 local terms energy: -180.725464 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -49.306 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -536.634641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.634641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.989357 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.566 local terms energy: -158.539280 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.162 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -518.724573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.724573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887127 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.854 local terms energy: -144.370872 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 2.163 (S_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: 71 Temperature: 0.900000 Total energy: -719.213777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.213777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.752001 (E_RNA) where: Base-Base interactions energy: -495.658 where: short stacking energy: -195.817 Base-Backbone interact. energy: 0.144 local terms energy: -224.237938 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -59.651 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -718.148999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.148999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.449167 (E_RNA) where: Base-Base interactions energy: -503.912 where: short stacking energy: -178.855 Base-Backbone interact. energy: -0.081 local terms energy: -214.457156 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -54.761 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: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -691.033731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.033731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.653223 (E_RNA) where: Base-Base interactions energy: -487.624 where: short stacking energy: -177.021 Base-Backbone interact. energy: -0.804 local terms energy: -204.225239 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.668 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: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -676.393214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.393214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.716655 (E_RNA) where: Base-Base interactions energy: -480.021 where: short stacking energy: -172.508 Base-Backbone interact. energy: 6.160 local terms energy: -202.856301 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -58.270 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -636.878355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.878355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.428051 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.030 local terms energy: -191.357208 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -41.625 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: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -630.534854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.534854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.002247 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.901 local terms energy: -194.276520 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -40.763 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -599.045276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161560 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -143.427 Base-Backbone interact. energy: 5.219 local terms energy: -185.287690 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -39.873 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -543.759187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597998 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -160.322 Base-Backbone interact. energy: -1.103 local terms energy: -161.655624 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.839 (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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -542.964222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.150014 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.906 local terms energy: -170.424548 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -33.270 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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -511.421915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.347194 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -130.872 Base-Backbone interact. energy: -1.430 local terms energy: -157.219137 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -42.241 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -733.620749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.620749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.851477 (E_RNA) where: Base-Base interactions energy: -514.669 where: short stacking energy: -187.717 Base-Backbone interact. energy: -1.976 local terms energy: -217.206448 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.231 (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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -707.188329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.188329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.871234 (E_RNA) where: Base-Base interactions energy: -483.647 where: short stacking energy: -178.344 Base-Backbone interact. energy: -1.005 local terms energy: -223.219491 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -56.646 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -682.107621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.107621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.681141 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -181.404 Base-Backbone interact. energy: 0.190 local terms energy: -211.072054 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.609 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: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -651.654208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.654208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.191241 (E_RNA) where: Base-Base interactions energy: -462.608 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.335 local terms energy: -190.248167 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -50.059 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: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -646.871582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.871582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.319060 (E_RNA) where: Base-Base interactions energy: -467.613 where: short stacking energy: -165.997 Base-Backbone interact. energy: -1.943 local terms energy: -177.763255 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -43.175 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -633.934961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.934961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.202735 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -162.745 Base-Backbone interact. energy: 0.625 local terms energy: -207.651626 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -52.900 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -569.731470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239556 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -160.171 Base-Backbone interact. energy: 1.482 local terms energy: -175.224395 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -45.498 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -587.266332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.659880 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -157.310 Base-Backbone interact. energy: -1.639 local terms energy: -196.242533 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -49.884 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -567.104825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643349 (E_RNA) where: Base-Base interactions energy: -373.667 where: short stacking energy: -142.488 Base-Backbone interact. energy: 1.409 local terms energy: -195.385602 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.530 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: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -499.301662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.301662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403254 (E_RNA) where: Base-Base interactions energy: -355.705 where: short stacking energy: -121.059 Base-Backbone interact. energy: -0.602 local terms energy: -144.095482 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -26.657 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -739.993006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.993006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.637842 (E_RNA) where: Base-Base interactions energy: -526.843 where: short stacking energy: -203.602 Base-Backbone interact. energy: -0.298 local terms energy: -213.497467 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -53.919 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: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -699.750833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.750833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.454531 (E_RNA) where: Base-Base interactions energy: -484.869 where: short stacking energy: -178.557 Base-Backbone interact. energy: -1.356 local terms energy: -214.229697 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -54.018 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: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -686.573905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.573905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.757158 (E_RNA) where: Base-Base interactions energy: -473.548 where: short stacking energy: -174.643 Base-Backbone interact. energy: -1.014 local terms energy: -212.195057 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -660.454830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.454830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.348654 (E_RNA) where: Base-Base interactions energy: -457.983 where: short stacking energy: -167.958 Base-Backbone interact. energy: 0.657 local terms energy: -204.022328 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -644.110412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.110412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.512383 (E_RNA) where: Base-Base interactions energy: -474.615 where: short stacking energy: -170.665 Base-Backbone interact. energy: -1.041 local terms energy: -168.856072 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -47.507 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -605.070197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.863615 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.500 local terms energy: -190.682328 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -42.925 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -594.322476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.363318 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.981 local terms energy: -178.040352 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -564.493962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918740 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -146.722 Base-Backbone interact. energy: 1.111 local terms energy: -168.876890 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.425 (S_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: 73 Temperature: 1.300000 Total energy: -548.993234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.972480 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -131.807 Base-Backbone interact. energy: 0.148 local terms energy: -163.303034 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -32.130 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -515.801742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223416 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -134.892 Base-Backbone interact. energy: 1.179 local terms energy: -149.494248 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -38.593 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -720.354929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.354929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.274744 (E_RNA) where: Base-Base interactions energy: -500.326 where: short stacking energy: -189.836 Base-Backbone interact. energy: 4.782 local terms energy: -225.730971 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -59.029 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -698.574155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.574155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.053704 (E_RNA) where: Base-Base interactions energy: -487.960 where: short stacking energy: -178.369 Base-Backbone interact. energy: -0.794 local terms energy: -210.299587 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.480 (S_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: 74 Temperature: 1.000000 Total energy: -694.372848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.372848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.683230 (E_RNA) where: Base-Base interactions energy: -482.005 where: short stacking energy: -182.335 Base-Backbone interact. energy: -0.616 local terms energy: -213.061963 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -57.419 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: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -677.856370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.856370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.113257 (E_RNA) where: Base-Base interactions energy: -470.910 where: short stacking energy: -157.814 Base-Backbone interact. energy: 0.216 local terms energy: -208.419282 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -51.699 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -648.836325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.836325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.790339 (E_RNA) where: Base-Base interactions energy: -451.016 where: short stacking energy: -165.170 Base-Backbone interact. energy: -1.001 local terms energy: -197.772805 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -53.425 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: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -619.972722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.972722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.290202 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -151.640 Base-Backbone interact. energy: -1.065 local terms energy: -183.395945 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -38.140 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -572.233392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972069 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.212 local terms energy: -189.443712 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -41.006 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -573.917426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694498 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -150.882 Base-Backbone interact. energy: -1.835 local terms energy: -160.788901 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.513 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: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -521.989636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.989636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.299853 (E_RNA) where: Base-Base interactions energy: -351.730 where: short stacking energy: -110.594 Base-Backbone interact. energy: 1.088 local terms energy: -172.658573 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -35.871 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -527.314905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550808 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.037 local terms energy: -163.787810 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -39.299 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -719.110118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.110118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.904314 (E_RNA) where: Base-Base interactions energy: -504.807 where: short stacking energy: -181.562 Base-Backbone interact. energy: -0.289 local terms energy: -214.808745 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -58.628 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -699.419874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.419874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.849705 (E_RNA) where: Base-Base interactions energy: -476.981 where: short stacking energy: -191.563 Base-Backbone interact. energy: 0.424 local terms energy: -223.293063 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -54.099 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -681.815497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.815497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.518990 (E_RNA) where: Base-Base interactions energy: -465.383 where: short stacking energy: -186.171 Base-Backbone interact. energy: -0.751 local terms energy: -216.384954 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -56.699 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -650.468866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.468866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.232874 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -183.008 Base-Backbone interact. energy: 0.083 local terms energy: -190.268121 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.716 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -653.232179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.232179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.330186 (E_RNA) where: Base-Base interactions energy: -457.248 where: short stacking energy: -167.626 Base-Backbone interact. energy: -1.310 local terms energy: -195.771981 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 1.098 (S_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: 75 Temperature: 1.150000 Total energy: -600.171488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.261240 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.432 local terms energy: -176.236408 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -581.314450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541599 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.315 local terms energy: -169.293035 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -32.552 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -556.513999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363884 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -149.314 Base-Backbone interact. energy: -1.414 local terms energy: -172.123897 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -38.792 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -557.934639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.934639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405623 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -153.799 Base-Backbone interact. energy: -2.005 local terms energy: -155.095740 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -39.123 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -539.499806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.499806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556531 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -132.522 Base-Backbone interact. energy: 1.317 local terms energy: -172.185343 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -40.564 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -726.715716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.715716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.430600 (E_RNA) where: Base-Base interactions energy: -512.111 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.945 local terms energy: -214.374752 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -63.746 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: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -708.353169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.353169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.535572 (E_RNA) where: Base-Base interactions energy: -496.604 where: short stacking energy: -181.723 Base-Backbone interact. energy: -0.949 local terms energy: -211.982253 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -51.177 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -662.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.915817 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -175.237 Base-Backbone interact. energy: -1.077 local terms energy: -212.566865 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -49.024 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: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -675.283900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.283900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.980615 (E_RNA) where: Base-Base interactions energy: -469.280 where: short stacking energy: -178.889 Base-Backbone interact. energy: -0.891 local terms energy: -205.808844 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -57.190 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: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -647.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.846877 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -157.806 Base-Backbone interact. energy: 0.705 local terms energy: -203.741977 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -645.225503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.225503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.874079 (E_RNA) where: Base-Base interactions energy: -452.597 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.353 local terms energy: -192.923926 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -54.012 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: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -595.873201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623521 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -147.745 Base-Backbone interact. energy: -1.140 local terms energy: -197.529594 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.508 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -547.909157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826938 (E_RNA) where: Base-Base interactions energy: -383.099 where: short stacking energy: -151.218 Base-Backbone interact. energy: 1.983 local terms energy: -167.710850 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -40.028 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: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -581.292095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.292095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470067 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -165.192 Base-Backbone interact. energy: 0.116 local terms energy: -162.144606 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -40.743 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -547.493354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230027 (E_RNA) where: Base-Base interactions energy: -385.622 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.673 local terms energy: -161.934459 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -36.450 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -729.374988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.374988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.734038 (E_RNA) where: Base-Base interactions energy: -525.669 where: short stacking energy: -196.832 Base-Backbone interact. energy: 0.168 local terms energy: -204.233364 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -56.342 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: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -693.338768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.338768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.924528 (E_RNA) where: Base-Base interactions energy: -478.708 where: short stacking energy: -185.322 Base-Backbone interact. energy: -0.018 local terms energy: -215.198541 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -54.505 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -700.949323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.949323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.641052 (E_RNA) where: Base-Base interactions energy: -493.452 where: short stacking energy: -183.122 Base-Backbone interact. energy: 5.201 local terms energy: -213.390200 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -56.158 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: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -669.057643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.057643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.641761 (E_RNA) where: Base-Base interactions energy: -468.632 where: short stacking energy: -179.209 Base-Backbone interact. energy: -0.148 local terms energy: -200.861395 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -52.242 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -632.663880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.663880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.934152 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.020 local terms energy: -200.449174 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -48.933 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: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -634.316702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.316702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.723109 (E_RNA) where: Base-Base interactions energy: -455.918 where: short stacking energy: -157.806 Base-Backbone interact. energy: -1.509 local terms energy: -177.296284 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -44.507 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -605.563349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.563349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382496 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.820 local terms energy: -181.821512 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -41.906 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -599.218467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872950 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.828 local terms energy: -175.318148 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -48.406 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -543.687737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.838549 (E_RNA) where: Base-Base interactions energy: -383.035 where: short stacking energy: -158.531 Base-Backbone interact. energy: 2.522 local terms energy: -169.326253 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 6.151 (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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -531.837836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.837836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.064442 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -140.621 Base-Backbone interact. energy: -2.193 local terms energy: -157.251238 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 3.227 (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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -732.751955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.751955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.782880 (E_RNA) where: Base-Base interactions energy: -512.659 where: short stacking energy: -177.158 Base-Backbone interact. energy: -0.574 local terms energy: -220.549883 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -691.200172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.200172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.229930 (E_RNA) where: Base-Base interactions energy: -478.231 where: short stacking energy: -185.978 Base-Backbone interact. energy: -0.385 local terms energy: -213.614410 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -54.159 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -686.033403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.033403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.815279 (E_RNA) where: Base-Base interactions energy: -472.887 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.902 local terms energy: -213.026533 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -57.620 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -689.379488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.379488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.812268 (E_RNA) where: Base-Base interactions energy: -492.159 where: short stacking energy: -179.724 Base-Backbone interact. energy: 0.133 local terms energy: -198.786073 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -55.021 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -653.562041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.562041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.246153 (E_RNA) where: Base-Base interactions energy: -444.554 where: short stacking energy: -144.250 Base-Backbone interact. energy: -1.083 local terms energy: -208.608900 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -48.692 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -617.836255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.836255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066940 (E_RNA) where: Base-Base interactions energy: -433.591 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.085 local terms energy: -185.390453 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -51.676 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -591.322553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765484 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.447 local terms energy: -177.192221 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -41.873 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -590.410577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004856 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.392 local terms energy: -192.986583 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -42.616 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -553.619831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005002 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -148.667 Base-Backbone interact. energy: 6.255 local terms energy: -154.144784 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -29.562 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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -528.711257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.432052 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.204 local terms energy: -151.279351 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -36.937 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -727.628558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.628558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.406820 (E_RNA) where: Base-Base interactions energy: -516.768 where: short stacking energy: -187.843 Base-Backbone interact. energy: -1.055 local terms energy: -210.584558 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -54.615 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -690.261126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.261126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.098566 (E_RNA) where: Base-Base interactions energy: -478.046 where: short stacking energy: -191.466 Base-Backbone interact. energy: -0.877 local terms energy: -212.175042 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -53.504 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -673.384944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.384944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.100371 (E_RNA) where: Base-Base interactions energy: -477.391 where: short stacking energy: -170.394 Base-Backbone interact. energy: 0.177 local terms energy: -196.886007 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -45.686 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: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -666.768323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.768323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.319522 (E_RNA) where: Base-Base interactions energy: -467.240 where: short stacking energy: -169.328 Base-Backbone interact. energy: -1.760 local terms energy: -198.319412 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -44.731 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: 79 Temperature: 1.100000 Total energy: -658.339462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.339462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.184304 (E_RNA) where: Base-Base interactions energy: -475.597 where: short stacking energy: -181.041 Base-Backbone interact. energy: 1.719 local terms energy: -185.306105 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -606.821819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196314 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -167.718 Base-Backbone interact. energy: -1.063 local terms energy: -180.214372 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 1.374 (S_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: -603.682057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.808783 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.222 local terms energy: -190.018726 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -41.034 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: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -578.789755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259877 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -139.349 Base-Backbone interact. energy: 1.039 local terms energy: -164.674941 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -39.164 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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -531.202323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.477900 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -151.938 Base-Backbone interact. energy: -1.076 local terms energy: -160.727730 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -39.849 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: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -515.653348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208905 (E_RNA) where: Base-Base interactions energy: -356.079 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.357 local terms energy: -162.772776 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -735.667905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.667905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.787593 (E_RNA) where: Base-Base interactions energy: -522.321 where: short stacking energy: -181.214 Base-Backbone interact. energy: -1.236 local terms energy: -213.230627 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 1.120 (S_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: 80 Temperature: 0.950000 Total energy: -694.914877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.914877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.320739 (E_RNA) where: Base-Base interactions energy: -467.315 where: short stacking energy: -178.516 Base-Backbone interact. energy: -0.368 local terms energy: -227.637371 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -56.436 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: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -676.714988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.714988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.386184 (E_RNA) where: Base-Base interactions energy: -483.004 where: short stacking energy: -171.236 Base-Backbone interact. energy: -1.483 local terms energy: -192.898969 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -44.370 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -657.562612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.562612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.680726 (E_RNA) where: Base-Base interactions energy: -464.778 where: short stacking energy: -168.791 Base-Backbone interact. energy: 0.834 local terms energy: -193.737187 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.118 (S_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: 80 Temperature: 1.100000 Total energy: -656.069800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.069800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.877911 (E_RNA) where: Base-Base interactions energy: -468.930 where: short stacking energy: -171.982 Base-Backbone interact. energy: -2.104 local terms energy: -185.843913 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -44.361 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: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -635.522377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.522377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.186591 (E_RNA) where: Base-Base interactions energy: -451.353 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.086 local terms energy: -185.747101 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 1.664 (S_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: -603.758121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964235 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.893 local terms energy: -182.227706 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -35.917 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -565.666340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279589 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -152.279 Base-Backbone interact. energy: 1.523 local terms energy: -170.806620 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -47.196 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -563.330445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.330445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954745 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.448 local terms energy: -180.976934 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.624 (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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -490.912452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.912452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.263535 (E_RNA) where: Base-Base interactions energy: -350.247 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.031 local terms energy: -141.986150 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -27.640 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -719.834916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.834916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.906539 (E_RNA) where: Base-Base interactions energy: -512.821 where: short stacking energy: -185.660 Base-Backbone interact. energy: -0.641 local terms energy: -207.444714 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -50.841 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -693.102958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.102958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.412469 (E_RNA) where: Base-Base interactions energy: -480.525 where: short stacking energy: -179.730 Base-Backbone interact. energy: -2.473 local terms energy: -210.415065 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -54.857 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: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -672.727879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.727879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.830279 (E_RNA) where: Base-Base interactions energy: -469.997 where: short stacking energy: -175.936 Base-Backbone interact. energy: -1.819 local terms energy: -202.014517 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -46.399 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -667.757584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.757584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.205450 (E_RNA) where: Base-Base interactions energy: -462.207 where: short stacking energy: -180.650 Base-Backbone interact. energy: -2.058 local terms energy: -203.940758 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -49.317 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -634.325493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.325493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.622309 (E_RNA) where: Base-Base interactions energy: -453.240 where: short stacking energy: -183.815 Base-Backbone interact. energy: 5.599 local terms energy: -187.981475 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 1.297 (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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -612.279700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.701567 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -155.053 Base-Backbone interact. energy: -1.813 local terms energy: -175.696690 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -42.396 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -633.350623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.350623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.574175 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -168.590 Base-Backbone interact. energy: 0.887 local terms energy: -188.846621 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -579.264569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.264569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.002862 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -145.721 Base-Backbone interact. energy: -2.499 local terms energy: -168.177519 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -41.412 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -540.082787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.905335 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.261 local terms energy: -175.487932 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -45.210 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -509.781040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.781040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.073100 (E_RNA) where: Base-Base interactions energy: -348.028 where: short stacking energy: -129.590 Base-Backbone interact. energy: -0.781 local terms energy: -162.264014 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -39.506 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -729.073661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.073661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.764176 (E_RNA) where: Base-Base interactions energy: -517.031 where: short stacking energy: -190.061 Base-Backbone interact. energy: -1.742 local terms energy: -210.991341 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -55.659 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -707.165495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.165495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.657420 (E_RNA) where: Base-Base interactions energy: -476.347 where: short stacking energy: -195.449 Base-Backbone interact. energy: -1.760 local terms energy: -229.549767 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -62.968 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -691.124803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.124803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.951849 (E_RNA) where: Base-Base interactions energy: -484.557 where: short stacking energy: -180.060 Base-Backbone interact. energy: -0.690 local terms energy: -206.704895 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -49.066 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -679.634851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.634851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.313266 (E_RNA) where: Base-Base interactions energy: -482.735 where: short stacking energy: -175.482 Base-Backbone interact. energy: 1.711 local terms energy: -199.289247 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -651.706199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.706199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.306346 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -180.348 Base-Backbone interact. energy: 0.257 local terms energy: -202.316927 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -49.423 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: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -624.498156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.498156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.845146 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.224 local terms energy: -184.455729 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -587.281546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550510 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -147.304 Base-Backbone interact. energy: 1.273 local terms energy: -185.142954 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.269 (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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -593.430220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557562 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -159.245 Base-Backbone interact. energy: -1.501 local terms energy: -166.591149 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -44.357 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -542.977414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.977414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.719325 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.574 local terms energy: -165.896182 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -36.116 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: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -523.642840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.453206 (E_RNA) where: Base-Base interactions energy: -362.627 where: short stacking energy: -137.748 Base-Backbone interact. energy: -0.494 local terms energy: -162.332695 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -30.595 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -725.555539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.555539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.994153 (E_RNA) where: Base-Base interactions energy: -507.421 where: short stacking energy: -194.916 Base-Backbone interact. energy: 1.147 local terms energy: -220.720264 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -57.017 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: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -693.197071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.197071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.435096 (E_RNA) where: Base-Base interactions energy: -492.194 where: short stacking energy: -185.318 Base-Backbone interact. energy: 2.587 local terms energy: -203.828402 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -55.763 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: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -677.263683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.263683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.307310 (E_RNA) where: Base-Base interactions energy: -474.613 where: short stacking energy: -182.890 Base-Backbone interact. energy: -1.050 local terms energy: -202.644484 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -50.182 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: 83 Temperature: 1.050000 Total energy: -680.210691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.210691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.586757 (E_RNA) where: Base-Base interactions energy: -474.095 where: short stacking energy: -177.236 Base-Backbone interact. energy: -1.041 local terms energy: -205.451292 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -55.225 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -645.570415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.570415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.095022 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -175.523 Base-Backbone interact. energy: -0.433 local terms energy: -196.900914 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -49.523 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -626.828467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.828467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.572004 (E_RNA) where: Base-Base interactions energy: -464.209 where: short stacking energy: -160.339 Base-Backbone interact. energy: -1.873 local terms energy: -161.489927 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -46.962 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: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -606.554200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.231600 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -159.355 Base-Backbone interact. energy: -1.057 local terms energy: -177.541657 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -43.925 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -547.211379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959865 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -146.756 Base-Backbone interact. energy: 0.444 local terms energy: -165.831691 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -35.892 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -566.297391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526076 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.250 local terms energy: -159.629641 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -36.995 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: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -528.742031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.725021 (E_RNA) where: Base-Base interactions energy: -372.805 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.322 local terms energy: -156.598642 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -37.952 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -731.188537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.188537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.915962 (E_RNA) where: Base-Base interactions energy: -511.918 where: short stacking energy: -189.671 Base-Backbone interact. energy: -1.726 local terms energy: -218.271706 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -56.085 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: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -707.050825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.050825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.303352 (E_RNA) where: Base-Base interactions energy: -500.757 where: short stacking energy: -183.060 Base-Backbone interact. energy: 1.011 local terms energy: -207.556919 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -53.364 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: 84 Temperature: 1.000000 Total energy: -668.375960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.375960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.721275 (E_RNA) where: Base-Base interactions energy: -459.703 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.286 local terms energy: -208.731950 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 0.345 (S_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: 84 Temperature: 1.050000 Total energy: -677.851860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.851860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560025 (E_RNA) where: Base-Base interactions energy: -472.054 where: short stacking energy: -175.609 Base-Backbone interact. energy: 0.165 local terms energy: -206.671087 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.708 (S_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: 84 Temperature: 1.100000 Total energy: -614.720148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.720148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.525089 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -170.774 Base-Backbone interact. energy: 2.208 local terms energy: -184.803718 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.300 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -623.427600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.427600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.257408 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.231 local terms energy: -200.640550 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -39.540 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -551.674563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498710 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.568 local terms energy: -177.032127 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.824 (S_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: 84 Temperature: 1.250000 Total energy: -571.985596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487871 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -154.034 Base-Backbone interact. energy: 0.873 local terms energy: -172.027480 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -42.307 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -557.682936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354019 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.275 local terms energy: -168.111461 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -44.373 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -547.995263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.084718 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -129.641 Base-Backbone interact. energy: -1.130 local terms energy: -149.651502 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -35.922 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -727.434013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.434013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.770100 (E_RNA) where: Base-Base interactions energy: -508.421 where: short stacking energy: -185.921 Base-Backbone interact. energy: -0.318 local terms energy: -219.031009 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -54.348 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -693.974594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.974594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.619831 (E_RNA) where: Base-Base interactions energy: -474.225 where: short stacking energy: -184.012 Base-Backbone interact. energy: -2.338 local terms energy: -218.056675 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -52.099 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: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -697.550074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.550074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.914455 (E_RNA) where: Base-Base interactions energy: -474.810 where: short stacking energy: -168.041 Base-Backbone interact. energy: -2.084 local terms energy: -221.020162 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -57.641 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: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -669.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.353843 (E_RNA) where: Base-Base interactions energy: -461.582 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.270 local terms energy: -208.502493 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.305 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -627.806804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.806804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.237745 (E_RNA) where: Base-Base interactions energy: -448.627 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.816 local terms energy: -178.795359 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -49.540 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -634.835452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.835452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.532077 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.734 local terms energy: -197.093963 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -48.580 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: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -559.302124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747896 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.894 local terms energy: -168.434873 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.236 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -586.966221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.966221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513238 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -155.607 Base-Backbone interact. energy: 0.736 local terms energy: -181.883843 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -538.780166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.780166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837774 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -151.636 Base-Backbone interact. energy: 0.857 local terms energy: -153.344812 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 2.058 (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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -521.287713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.287713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.863737 (E_RNA) where: Base-Base interactions energy: -358.998 where: short stacking energy: -131.545 Base-Backbone interact. energy: -1.429 local terms energy: -161.436608 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -723.322215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.322215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.728900 (E_RNA) where: Base-Base interactions energy: -503.608 where: short stacking energy: -186.289 Base-Backbone interact. energy: -1.543 local terms energy: -218.577252 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -697.151173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.151173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.301739 (E_RNA) where: Base-Base interactions energy: -483.514 where: short stacking energy: -190.639 Base-Backbone interact. energy: -2.326 local terms energy: -212.460944 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -53.168 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -697.888931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.888931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.310179 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -189.397 Base-Backbone interact. energy: -1.018 local terms energy: -211.916367 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -58.439 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -664.368742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.368742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.963624 (E_RNA) where: Base-Base interactions energy: -461.332 where: short stacking energy: -172.608 Base-Backbone interact. energy: 1.187 local terms energy: -204.818975 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -54.447 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -644.233671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.233671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.912419 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -182.831 Base-Backbone interact. energy: -0.436 local terms energy: -197.577437 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -48.269 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -647.687022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.687022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.507431 (E_RNA) where: Base-Base interactions energy: -464.001 where: short stacking energy: -176.867 Base-Backbone interact. energy: 0.457 local terms energy: -184.963512 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.240 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -588.780353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413216 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -167.679 Base-Backbone interact. energy: -1.004 local terms energy: -171.981172 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -40.933 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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -634.356959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.356959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.164387 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.825 local terms energy: -197.099084 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -46.650 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -548.658047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.658047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.511905 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.661 local terms energy: -161.343872 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -40.163 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -540.644357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612490 (E_RNA) where: Base-Base interactions energy: -357.192 where: short stacking energy: -134.058 Base-Backbone interact. energy: -0.659 local terms energy: -183.761759 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.968 (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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -717.959242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.959242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.231936 (E_RNA) where: Base-Base interactions energy: -495.508 where: short stacking energy: -196.695 Base-Backbone interact. energy: 0.660 local terms energy: -223.383646 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -700.286067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.286067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.224545 (E_RNA) where: Base-Base interactions energy: -486.266 where: short stacking energy: -184.960 Base-Backbone interact. energy: -1.353 local terms energy: -213.605662 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -53.486 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: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -691.414007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.414007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.897235 (E_RNA) where: Base-Base interactions energy: -482.163 where: short stacking energy: -188.101 Base-Backbone interact. energy: 0.445 local terms energy: -210.178407 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -54.634 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -641.026969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.026969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.330922 (E_RNA) where: Base-Base interactions energy: -450.346 where: short stacking energy: -171.137 Base-Backbone interact. energy: -1.066 local terms energy: -189.918420 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -49.374 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: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -644.026580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.026580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.754465 (E_RNA) where: Base-Base interactions energy: -449.404 where: short stacking energy: -181.394 Base-Backbone interact. energy: -0.659 local terms energy: -195.691368 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -51.986 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -614.932361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.208845 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -161.056 Base-Backbone interact. energy: -1.586 local terms energy: -203.938388 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.276 (S_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: 87 Temperature: 1.200000 Total energy: -607.158385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.158385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.531170 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -157.705 Base-Backbone interact. energy: 2.174 local terms energy: -175.597644 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.091 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: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -587.036505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.717904 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.588 local terms energy: -177.667010 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.681 (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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -555.498661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.434938 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -154.094 Base-Backbone interact. energy: -1.297 local terms energy: -177.620991 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -38.323 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -531.165380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.165380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.630543 (E_RNA) where: Base-Base interactions energy: -369.519 where: short stacking energy: -152.023 Base-Backbone interact. energy: -1.250 local terms energy: -161.861017 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -36.618 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -720.237372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.237372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.328022 (E_RNA) where: Base-Base interactions energy: -489.354 where: short stacking energy: -188.271 Base-Backbone interact. energy: -1.207 local terms energy: -230.767141 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -60.135 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -708.417359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.417359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.447736 (E_RNA) where: Base-Base interactions energy: -494.918 where: short stacking energy: -176.950 Base-Backbone interact. energy: -2.105 local terms energy: -211.424100 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.030 (S_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: 88 Temperature: 1.000000 Total energy: -691.809532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.809532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.706686 (E_RNA) where: Base-Base interactions energy: -479.618 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.019 local terms energy: -214.069589 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -54.483 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -656.889538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.889538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.662638 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.569 local terms energy: -213.296095 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -51.714 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -650.353416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.353416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.785929 (E_RNA) where: Base-Base interactions energy: -454.935 where: short stacking energy: -172.697 Base-Backbone interact. energy: 0.589 local terms energy: -196.440057 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -48.510 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -617.988217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.988217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.905253 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -159.942 Base-Backbone interact. energy: -1.397 local terms energy: -198.655869 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -44.019 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -605.435148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.373371 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -153.252 Base-Backbone interact. energy: 0.670 local terms energy: -188.047669 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -49.002 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -575.046612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329277 (E_RNA) where: Base-Base interactions energy: -394.421 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.455 local terms energy: -181.452702 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -40.786 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -567.286446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063281 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.277 local terms energy: -148.589876 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -31.586 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: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -494.652329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.652329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765230 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -123.770 Base-Backbone interact. energy: 1.712 local terms energy: -146.151050 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -22.348 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: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -721.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.151990 (E_RNA) where: Base-Base interactions energy: -491.286 where: short stacking energy: -192.229 Base-Backbone interact. energy: -0.664 local terms energy: -231.202146 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -57.376 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -708.234029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.234029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.605817 (E_RNA) where: Base-Base interactions energy: -480.967 where: short stacking energy: -199.319 Base-Backbone interact. energy: -1.789 local terms energy: -225.850042 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -58.342 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -691.714967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.714967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.976131 (E_RNA) where: Base-Base interactions energy: -484.152 where: short stacking energy: -177.412 Base-Backbone interact. energy: -1.469 local terms energy: -206.355079 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -55.052 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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -638.222038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.222038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.753248 (E_RNA) where: Base-Base interactions energy: -453.412 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.207 local terms energy: -185.134108 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -53.169 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -660.423191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.423191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.779573 (E_RNA) where: Base-Base interactions energy: -447.066 where: short stacking energy: -177.405 Base-Backbone interact. energy: -1.277 local terms energy: -212.435826 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -54.359 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -643.726172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.726172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.023062 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -164.664 Base-Backbone interact. energy: -1.306 local terms energy: -196.396271 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 1.297 (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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -600.081517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.274741 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.614 local terms energy: -178.402304 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -43.576 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -596.519802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337208 (E_RNA) where: Base-Base interactions energy: -421.566 where: short stacking energy: -157.771 Base-Backbone interact. energy: 0.701 local terms energy: -178.471670 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -531.547833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.547833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.282581 (E_RNA) where: Base-Base interactions energy: -373.962 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.598 local terms energy: -157.723380 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -543.257873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.257873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.160607 (E_RNA) where: Base-Base interactions energy: -389.998 where: short stacking energy: -137.719 Base-Backbone interact. energy: 0.068 local terms energy: -154.230348 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -36.179 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: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -705.845450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.845450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.987210 (E_RNA) where: Base-Base interactions energy: -488.226 where: short stacking energy: -193.164 Base-Backbone interact. energy: -3.373 local terms energy: -215.387602 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -55.882 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -706.654299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.654299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.094160 (E_RNA) where: Base-Base interactions energy: -495.173 where: short stacking energy: -188.920 Base-Backbone interact. energy: -0.800 local terms energy: -211.121466 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -54.658 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -684.437501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.437501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.278246 (E_RNA) where: Base-Base interactions energy: -458.694 where: short stacking energy: -185.581 Base-Backbone interact. energy: -0.728 local terms energy: -225.856160 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -58.533 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: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -628.049567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.049567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.522684 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.069 local terms energy: -185.123013 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.473 (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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -635.250433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.250433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.532961 (E_RNA) where: Base-Base interactions energy: -445.393 where: short stacking energy: -182.205 Base-Backbone interact. energy: -1.124 local terms energy: -189.016314 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -48.700 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -605.915221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.915221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.136502 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -158.634 Base-Backbone interact. energy: -2.426 local terms energy: -184.695882 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -48.144 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -587.956605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563490 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.776 local terms energy: -163.845967 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.607 (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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -562.611449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583837 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.086 local terms energy: -181.554465 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -43.581 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -537.807680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.214805 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.331 local terms energy: -176.553392 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -34.202 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -515.613786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.613786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.203861 (E_RNA) where: Base-Base interactions energy: -372.716 where: short stacking energy: -123.840 Base-Backbone interact. energy: -1.318 local terms energy: -143.169774 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -29.929 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: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -710.469928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.469928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.161309 (E_RNA) where: Base-Base interactions energy: -492.691 where: short stacking energy: -176.696 Base-Backbone interact. energy: -1.965 local terms energy: -216.505110 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -54.340 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -711.921481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.921481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.392836 (E_RNA) where: Base-Base interactions energy: -504.438 where: short stacking energy: -188.709 Base-Backbone interact. energy: -1.772 local terms energy: -206.183138 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -55.198 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -690.035180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.035180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.887522 (E_RNA) where: Base-Base interactions energy: -473.630 where: short stacking energy: -174.902 Base-Backbone interact. energy: -1.387 local terms energy: -216.870838 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -666.208554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.208554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.913545 (E_RNA) where: Base-Base interactions energy: -458.922 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.799 local terms energy: -207.192601 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -49.642 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -617.006474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.006474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.825407 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -177.535 Base-Backbone interact. energy: 1.072 local terms energy: -183.034357 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -52.437 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -594.607665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.607665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312429 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.000 local terms energy: -187.786084 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -40.988 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -588.704506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989014 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -162.099 Base-Backbone interact. energy: 3.489 local terms energy: -192.663165 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -37.907 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -566.186121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918589 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -151.351 Base-Backbone interact. energy: -1.362 local terms energy: -158.896247 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -36.501 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -533.382356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.382356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.129909 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -149.702 Base-Backbone interact. energy: 1.443 local terms energy: -152.466182 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -35.604 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -522.029012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.029012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.170174 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -120.275 Base-Backbone interact. energy: -0.539 local terms energy: -163.725584 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -36.175 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -726.505983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.505983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.731179 (E_RNA) where: Base-Base interactions energy: -506.786 where: short stacking energy: -199.991 Base-Backbone interact. energy: -1.338 local terms energy: -218.607794 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. 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: -705.525234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.525234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.589835 (E_RNA) where: Base-Base interactions energy: -510.538 where: short stacking energy: -185.518 Base-Backbone interact. energy: -1.123 local terms energy: -193.928901 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.065 (S_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: 92 Temperature: 1.000000 Total energy: -690.792846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.792846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.731211 (E_RNA) where: Base-Base interactions energy: -474.555 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.866 local terms energy: -216.309573 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -49.230 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -688.931195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.931195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.175620 (E_RNA) where: Base-Base interactions energy: -488.066 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.804 local terms energy: -201.305640 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -56.834 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -632.915332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.915332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.053498 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -173.703 Base-Backbone interact. energy: -1.077 local terms energy: -196.287613 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -607.933345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.933345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.527302 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -161.350 Base-Backbone interact. energy: -1.283 local terms energy: -195.459350 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.211 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -607.877048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.512572 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.770 local terms energy: -183.204830 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.758 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -596.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090126 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -145.791 Base-Backbone interact. energy: -1.722 local terms energy: -188.682650 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -572.382920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.382920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129729 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -149.545 Base-Backbone interact. energy: 0.863 local terms energy: -168.036162 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -37.047 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: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -517.355804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.355804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.397695 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -146.224 Base-Backbone interact. energy: -1.435 local terms energy: -160.000272 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 2.042 (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: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -705.333907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.333907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.224126 (E_RNA) where: Base-Base interactions energy: -501.282 where: short stacking energy: -188.332 Base-Backbone interact. energy: -0.917 local terms energy: -205.025540 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. 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: -689.873027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.873027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.512746 (E_RNA) where: Base-Base interactions energy: -476.449 where: short stacking energy: -182.744 Base-Backbone interact. energy: -1.362 local terms energy: -212.702139 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -49.345 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -683.335657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.335657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.223532 (E_RNA) where: Base-Base interactions energy: -488.685 where: short stacking energy: -177.029 Base-Backbone interact. energy: 0.762 local terms energy: -196.300700 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.143 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -635.987966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.987966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.852293 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -160.024 Base-Backbone interact. energy: 1.495 local terms energy: -206.420382 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -42.584 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -673.804508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.804508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.013017 (E_RNA) where: Base-Base interactions energy: -480.305 where: short stacking energy: -176.006 Base-Backbone interact. energy: 0.770 local terms energy: -194.477546 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.204 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -617.058188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.058188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.446427 (E_RNA) where: Base-Base interactions energy: -429.463 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.750 local terms energy: -188.233230 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -582.410857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381839 (E_RNA) where: Base-Base interactions energy: -386.741 where: short stacking energy: -150.001 Base-Backbone interact. energy: -2.127 local terms energy: -194.514427 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -47.124 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -601.430213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.517208 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.549 local terms energy: -180.757549 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.087 (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: 93 Temperature: 1.300000 Total energy: -540.704230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336654 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.576 local terms energy: -152.914139 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -34.524 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: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -482.568417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.568417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460806 (E_RNA) where: Base-Base interactions energy: -329.602 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.495 local terms energy: -155.364095 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -730.336936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.336936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.634432 (E_RNA) where: Base-Base interactions energy: -509.575 where: short stacking energy: -181.572 Base-Backbone interact. energy: -2.070 local terms energy: -218.989898 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -690.618680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.618680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.901374 (E_RNA) where: Base-Base interactions energy: -485.452 where: short stacking energy: -189.372 Base-Backbone interact. energy: -2.188 local terms energy: -203.261905 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -48.937 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: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -675.191190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.191190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.095207 (E_RNA) where: Base-Base interactions energy: -458.448 where: short stacking energy: -179.942 Base-Backbone interact. energy: 0.873 local terms energy: -218.520509 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -52.133 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -648.908092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.908092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.737910 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -172.456 Base-Backbone interact. energy: 0.518 local terms energy: -216.073549 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -55.454 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -653.519338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.519338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.617507 (E_RNA) where: Base-Base interactions energy: -461.321 where: short stacking energy: -173.295 Base-Backbone interact. energy: -1.723 local terms energy: -191.573736 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 1.098 (S_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: 94 Temperature: 1.150000 Total energy: -636.572047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.572047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.845231 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -162.216 Base-Backbone interact. energy: -1.224 local terms energy: -194.148712 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -583.691685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242926 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -141.546 Base-Backbone interact. energy: -1.440 local terms energy: -185.671747 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -40.120 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -577.424848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725172 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.902 local terms energy: -171.211342 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -48.421 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -531.592381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.592381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285020 (E_RNA) where: Base-Base interactions energy: -374.262 where: short stacking energy: -136.115 Base-Backbone interact. energy: 2.184 local terms energy: -160.206744 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -37.408 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -482.416650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.416650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752409 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.651 local terms energy: -139.253904 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -736.735206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.735206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.610471 (E_RNA) where: Base-Base interactions energy: -514.319 where: short stacking energy: -188.022 Base-Backbone interact. energy: 0.124 local terms energy: -223.415809 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -59.157 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -697.409506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.409506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.794409 (E_RNA) where: Base-Base interactions energy: -480.871 where: short stacking energy: -190.623 Base-Backbone interact. energy: -3.638 local terms energy: -213.285409 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -58.556 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: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -673.387573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.387573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.699562 (E_RNA) where: Base-Base interactions energy: -470.563 where: short stacking energy: -168.803 Base-Backbone interact. energy: 0.306 local terms energy: -203.443289 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -50.206 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -675.924533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.924533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.525808 (E_RNA) where: Base-Base interactions energy: -464.164 where: short stacking energy: -177.777 Base-Backbone interact. energy: -0.535 local terms energy: -211.827083 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -619.698315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.698315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.211261 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -160.598 Base-Backbone interact. energy: 0.060 local terms energy: -187.655953 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -45.022 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -623.997047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.997047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.640931 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -157.893 Base-Backbone interact. energy: 0.872 local terms energy: -185.711163 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -47.394 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -585.757686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182824 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.649 local terms energy: -163.575597 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.425 (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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -539.920218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809796 (E_RNA) where: Base-Base interactions energy: -353.147 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.324 local terms energy: -188.338955 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 1.890 (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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -517.906783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.906783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.826357 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.624 local terms energy: -160.045860 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. 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: -561.017117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806804 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.973 local terms energy: -178.004906 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -38.115 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: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -704.881624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.881624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.178823 (E_RNA) where: Base-Base interactions energy: -483.959 where: short stacking energy: -184.373 Base-Backbone interact. energy: -1.382 local terms energy: -219.837734 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -722.514617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.514617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.494426 (E_RNA) where: Base-Base interactions energy: -498.682 where: short stacking energy: -171.972 Base-Backbone interact. energy: -2.741 local terms energy: -222.070607 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -54.796 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -691.998801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.998801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.323662 (E_RNA) where: Base-Base interactions energy: -483.186 where: short stacking energy: -187.316 Base-Backbone interact. energy: -0.871 local terms energy: -208.266509 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -53.705 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -656.708849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.708849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.971333 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.409 local terms energy: -194.128513 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -47.200 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -624.221483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.221483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.799574 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.869 local terms energy: -190.728029 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -48.865 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -609.063282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.439836 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.953 local terms energy: -180.117279 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.044 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -568.538568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326088 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -147.230 Base-Backbone interact. energy: -2.247 local terms energy: -158.673528 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -40.264 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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -580.375250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013945 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.658 local terms energy: -178.483096 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.817 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -551.734006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100380 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -152.521 Base-Backbone interact. energy: 4.623 local terms energy: -158.918527 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.056 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -519.087856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.087856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.034875 (E_RNA) where: Base-Base interactions energy: -353.169 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.787 local terms energy: -167.078889 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -39.576 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -703.586534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.586534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.113510 (E_RNA) where: Base-Base interactions energy: -480.220 where: short stacking energy: -185.189 Base-Backbone interact. energy: -1.332 local terms energy: -222.561284 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -56.440 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: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -714.235011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.235011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.746202 (E_RNA) where: Base-Base interactions energy: -488.538 where: short stacking energy: -179.802 Base-Backbone interact. energy: -1.287 local terms energy: -224.921436 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -60.466 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -668.194665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.194665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.348167 (E_RNA) where: Base-Base interactions energy: -458.077 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.543 local terms energy: -210.727319 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 1.154 (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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -647.920498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.920498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.364282 (E_RNA) where: Base-Base interactions energy: -457.720 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.397 local terms energy: -191.246831 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.702 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -674.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.584830 (E_RNA) where: Base-Base interactions energy: -466.806 where: short stacking energy: -181.165 Base-Backbone interact. energy: -0.813 local terms energy: -207.965445 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -55.157 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -596.963192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969066 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -163.649 Base-Backbone interact. energy: -1.274 local terms energy: -169.296670 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -43.316 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: 97 Temperature: 1.200000 Total energy: -588.990317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.990317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726562 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -157.347 Base-Backbone interact. energy: -1.607 local terms energy: -181.668696 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -39.329 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -547.224194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.224194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.024700 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.955 local terms energy: -154.111016 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -44.326 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -553.221975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.221975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919137 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -145.595 Base-Backbone interact. energy: 0.002 local terms energy: -167.775602 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -37.154 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: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -533.892915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.892915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520962 (E_RNA) where: Base-Base interactions energy: -365.920 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.069 local terms energy: -169.532593 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -41.056 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -716.323814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.323814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.265130 (E_RNA) where: Base-Base interactions energy: -508.747 where: short stacking energy: -180.650 Base-Backbone interact. energy: 3.891 local terms energy: -212.409694 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -60.224 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -705.683058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.683058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.996360 (E_RNA) where: Base-Base interactions energy: -491.300 where: short stacking energy: -185.079 Base-Backbone interact. energy: -1.780 local terms energy: -212.916591 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -51.238 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -685.036769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.036769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.337404 (E_RNA) where: Base-Base interactions energy: -479.584 where: short stacking energy: -171.490 Base-Backbone interact. energy: 0.682 local terms energy: -206.435256 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -53.200 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -650.734598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.734598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.300456 (E_RNA) where: Base-Base interactions energy: -453.182 where: short stacking energy: -180.010 Base-Backbone interact. energy: 0.199 local terms energy: -198.318312 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -53.936 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: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -663.876002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.876002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.801220 (E_RNA) where: Base-Base interactions energy: -472.292 where: short stacking energy: -178.120 Base-Backbone interact. energy: -0.572 local terms energy: -191.936274 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -52.537 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: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -594.981276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.981276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708353 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.597 local terms energy: -183.664615 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -42.825 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -597.976257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.608622 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -145.792 Base-Backbone interact. energy: -1.743 local terms energy: -187.352455 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -43.855 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -579.622640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.622640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912832 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -146.631 Base-Backbone interact. energy: 2.178 local terms energy: -169.920916 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.888 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -549.508401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.508401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234426 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -147.845 Base-Backbone interact. energy: 0.318 local terms energy: -162.695452 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -43.292 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -510.476349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.945890 (E_RNA) where: Base-Base interactions energy: -346.956 where: short stacking energy: -111.919 Base-Backbone interact. energy: 0.626 local terms energy: -165.615863 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -29.328 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -724.178929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.178929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.017113 (E_RNA) where: Base-Base interactions energy: -501.778 where: short stacking energy: -188.601 Base-Backbone interact. energy: 1.106 local terms energy: -224.345782 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -53.849 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -700.938957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.938957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.497719 (E_RNA) where: Base-Base interactions energy: -490.936 where: short stacking energy: -181.715 Base-Backbone interact. energy: -0.464 local terms energy: -210.097667 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -53.872 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -702.298446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.307919 (E_RNA) where: Base-Base interactions energy: -495.197 where: short stacking energy: -192.854 Base-Backbone interact. energy: -1.059 local terms energy: -207.051876 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -56.545 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -670.513279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.513279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.790059 (E_RNA) where: Base-Base interactions energy: -476.058 where: short stacking energy: -178.211 Base-Backbone interact. energy: -1.063 local terms energy: -194.668232 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -51.341 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -630.319895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.319895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.807012 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.444 local terms energy: -194.342129 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -42.360 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -597.405213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577179 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -161.427 Base-Backbone interact. energy: -1.458 local terms energy: -180.397567 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -39.116 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: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -613.145652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.145652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.462214 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -160.546 Base-Backbone interact. energy: 0.228 local terms energy: -170.207561 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -44.044 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -591.256807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874834 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -163.159 Base-Backbone interact. energy: 0.917 local terms energy: -170.137325 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.901 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -535.202547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.202547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.957017 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -138.081 Base-Backbone interact. energy: -2.000 local terms energy: -151.885196 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.754 (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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -539.630074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.039719 (E_RNA) where: Base-Base interactions energy: -371.120 where: short stacking energy: -137.008 Base-Backbone interact. energy: -0.159 local terms energy: -169.760776 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -41.880 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: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -704.658350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.658350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.408492 (E_RNA) where: Base-Base interactions energy: -476.249 where: short stacking energy: -173.191 Base-Backbone interact. energy: -1.575 local terms energy: -227.585117 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -54.975 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: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -702.432863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.432863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.688472 (E_RNA) where: Base-Base interactions energy: -496.551 where: short stacking energy: -187.328 Base-Backbone interact. energy: -2.493 local terms energy: -203.644485 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -56.344 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -670.792150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.792150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.336792 (E_RNA) where: Base-Base interactions energy: -466.262 where: short stacking energy: -166.554 Base-Backbone interact. energy: -1.266 local terms energy: -203.808517 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -51.144 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -677.740183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.740183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.502657 (E_RNA) where: Base-Base interactions energy: -479.826 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.363 local terms energy: -199.314269 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.829 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -646.417855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.417855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.616505 (E_RNA) where: Base-Base interactions energy: -454.272 where: short stacking energy: -149.463 Base-Backbone interact. energy: 0.124 local terms energy: -192.468339 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.199 (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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -597.326157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667519 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.295 local terms energy: -192.025370 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -43.339 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -595.120922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504237 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -157.412 Base-Backbone interact. energy: -1.096 local terms energy: -167.871756 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -556.880616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899366 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -148.345 Base-Backbone interact. energy: -0.605 local terms energy: -175.519978 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -35.977 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -568.102442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.659867 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.696 local terms energy: -195.158292 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.940 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -519.035951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.035951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.236619 (E_RNA) where: Base-Base interactions energy: -366.455 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.622 local terms energy: -153.159206 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -44.163 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -705.183720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.183720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.476326 (E_RNA) where: Base-Base interactions energy: -495.998 where: short stacking energy: -172.492 Base-Backbone interact. energy: -1.250 local terms energy: -209.228023 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -55.845 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: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -697.663327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.663327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.960777 (E_RNA) where: Base-Base interactions energy: -485.898 where: short stacking energy: -191.587 Base-Backbone interact. energy: -1.821 local terms energy: -210.241564 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.297 (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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -668.245883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.245883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.009566 (E_RNA) where: Base-Base interactions energy: -454.237 where: short stacking energy: -188.714 Base-Backbone interact. energy: -0.411 local terms energy: -214.361323 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -54.894 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -683.601354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.601354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.501694 (E_RNA) where: Base-Base interactions energy: -486.455 where: short stacking energy: -180.365 Base-Backbone interact. energy: -1.155 local terms energy: -196.892018 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -48.557 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -679.779700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.779700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.256840 (E_RNA) where: Base-Base interactions energy: -505.185 where: short stacking energy: -182.429 Base-Backbone interact. energy: -0.717 local terms energy: -174.354373 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -52.912 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: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -609.007211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.007211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.642221 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.985 local terms energy: -190.609591 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -43.619 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -581.361358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.361358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.239436 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.444 local terms energy: -188.553291 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 1.878 (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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -572.611940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838957 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -145.355 Base-Backbone interact. energy: -1.195 local terms energy: -185.514160 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -43.529 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -531.340428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.715700 (E_RNA) where: Base-Base interactions energy: -375.978 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.893 local terms energy: -154.844827 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -27.023 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -546.020653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796723 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -148.792 Base-Backbone interact. energy: 0.152 local terms energy: -162.805933 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -35.077 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: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -719.898299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.898299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.316865 (E_RNA) where: Base-Base interactions energy: -505.533 where: short stacking energy: -172.423 Base-Backbone interact. energy: -1.394 local terms energy: -214.390295 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -56.365 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -705.164869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.164869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.222330 (E_RNA) where: Base-Base interactions energy: -480.767 where: short stacking energy: -196.836 Base-Backbone interact. energy: -0.118 local terms energy: -225.337374 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -56.831 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -678.758800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.758800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.306188 (E_RNA) where: Base-Base interactions energy: -468.933 where: short stacking energy: -170.528 Base-Backbone interact. energy: 0.037 local terms energy: -211.410142 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -48.890 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -651.210650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.210650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.592372 (E_RNA) where: Base-Base interactions energy: -458.131 where: short stacking energy: -178.201 Base-Backbone interact. energy: -0.583 local terms energy: -192.878677 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.382 (S_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: 102 Temperature: 1.100000 Total energy: -644.378247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.378247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.583957 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.803 local terms energy: -204.676806 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -46.455 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: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -649.576446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.576446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.250115 (E_RNA) where: Base-Base interactions energy: -462.895 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.866 local terms energy: -186.490012 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -50.385 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -563.427917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801960 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -149.886 Base-Backbone interact. energy: -3.333 local terms energy: -178.869908 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -44.193 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -563.308646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971990 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -144.389 Base-Backbone interact. energy: -1.437 local terms energy: -168.759655 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -45.618 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -537.930286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.930286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.049013 (E_RNA) where: Base-Base interactions energy: -368.233 where: short stacking energy: -150.885 Base-Backbone interact. energy: 0.827 local terms energy: -171.643625 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -39.500 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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -504.987087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.791614 (E_RNA) where: Base-Base interactions energy: -344.469 where: short stacking energy: -133.234 Base-Backbone interact. energy: 1.917 local terms energy: -163.239706 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -30.857 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -705.305954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.305954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.727741 (E_RNA) where: Base-Base interactions energy: -500.136 where: short stacking energy: -164.065 Base-Backbone interact. energy: -2.570 local terms energy: -203.021486 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -51.561 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: 103 Temperature: 0.950000 Total energy: -708.933401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.933401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.410784 (E_RNA) where: Base-Base interactions energy: -494.385 where: short stacking energy: -188.491 Base-Backbone interact. energy: -1.656 local terms energy: -213.370133 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -55.766 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -681.744120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.744120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.336733 (E_RNA) where: Base-Base interactions energy: -472.126 where: short stacking energy: -175.250 Base-Backbone interact. energy: 0.216 local terms energy: -210.425977 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -47.450 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: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -637.860572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.860572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.164260 (E_RNA) where: Base-Base interactions energy: -452.246 where: short stacking energy: -167.000 Base-Backbone interact. energy: 0.169 local terms energy: -186.086934 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -52.856 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -635.179139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.179139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.758906 (E_RNA) where: Base-Base interactions energy: -445.958 where: short stacking energy: -172.071 Base-Backbone interact. energy: 0.439 local terms energy: -190.239930 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -47.029 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -636.880189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.880189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.406635 (E_RNA) where: Base-Base interactions energy: -454.760 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.272 local terms energy: -182.374802 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -45.110 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -578.767568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070829 (E_RNA) where: Base-Base interactions energy: -394.053 where: short stacking energy: -143.864 Base-Backbone interact. energy: 0.145 local terms energy: -185.163213 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -41.124 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -565.635081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200487 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.594 local terms energy: -179.563339 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -39.474 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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -579.760666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070258 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -146.327 Base-Backbone interact. energy: -1.871 local terms energy: -170.317378 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -43.474 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -531.273053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.610126 (E_RNA) where: Base-Base interactions energy: -362.804 where: short stacking energy: -146.599 Base-Backbone interact. energy: -1.231 local terms energy: -167.574960 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -39.251 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: 104 Temperature: 0.900000 Total energy: -724.811280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.811280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.675070 (E_RNA) where: Base-Base interactions energy: -496.824 where: short stacking energy: -198.445 Base-Backbone interact. energy: -0.803 local terms energy: -228.048011 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -53.967 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -695.206548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.206548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.579465 (E_RNA) where: Base-Base interactions energy: -492.219 where: short stacking energy: -178.397 Base-Backbone interact. energy: 3.741 local terms energy: -207.101261 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -45.634 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -679.950119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.950119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.524085 (E_RNA) where: Base-Base interactions energy: -482.236 where: short stacking energy: -175.257 Base-Backbone interact. energy: -0.983 local terms energy: -197.304978 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -48.467 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -656.737574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.737574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.264143 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.444 local terms energy: -211.962720 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -50.203 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -648.545621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.545621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.373308 (E_RNA) where: Base-Base interactions energy: -454.372 where: short stacking energy: -167.494 Base-Backbone interact. energy: -1.752 local terms energy: -193.249536 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -45.097 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -606.846843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012110 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -166.977 Base-Backbone interact. energy: 1.340 local terms energy: -179.183146 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -55.346 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: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -584.878424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491670 (E_RNA) where: Base-Base interactions energy: -401.226 where: short stacking energy: -142.269 Base-Backbone interact. energy: -2.352 local terms energy: -181.913215 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -33.894 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -543.269846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.269846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072759 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -148.198 Base-Backbone interact. energy: 0.399 local terms energy: -164.345387 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -35.481 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -544.006033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.006033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877974 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.446 local terms energy: -164.911195 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -42.753 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -512.953447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.953447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.160656 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -149.394 Base-Backbone interact. energy: 1.193 local terms energy: -156.833003 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 1.207 (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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -705.034316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.034316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.065391 (E_RNA) where: Base-Base interactions energy: -497.372 where: short stacking energy: -177.650 Base-Backbone interact. energy: 0.719 local terms energy: -209.412453 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -702.925967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.925967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.520347 (E_RNA) where: Base-Base interactions energy: -505.187 where: short stacking energy: -183.486 Base-Backbone interact. energy: -2.337 local terms energy: -195.996043 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -53.044 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -686.965734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.965734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.108222 (E_RNA) where: Base-Base interactions energy: -476.056 where: short stacking energy: -184.314 Base-Backbone interact. energy: -0.576 local terms energy: -210.476610 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.142 (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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -649.422343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.422343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.054748 (E_RNA) where: Base-Base interactions energy: -449.038 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.121 local terms energy: -200.895015 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -47.324 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: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -648.941618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.941618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.844696 (E_RNA) where: Base-Base interactions energy: -457.365 where: short stacking energy: -166.927 Base-Backbone interact. energy: 1.157 local terms energy: -193.635900 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -43.237 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -605.495405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.495405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114169 (E_RNA) where: Base-Base interactions energy: -420.740 where: short stacking energy: -156.920 Base-Backbone interact. energy: 2.649 local terms energy: -188.023735 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -41.396 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -601.789307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072675 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -145.169 Base-Backbone interact. energy: 0.240 local terms energy: -181.234679 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -38.164 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -548.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959468 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -144.989 Base-Backbone interact. energy: 3.047 local terms energy: -182.114857 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 3.559 (S_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: 105 Temperature: 1.300000 Total energy: -535.947670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.947670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.534155 (E_RNA) where: Base-Base interactions energy: -363.132 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.812 local terms energy: -172.589771 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -35.174 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -539.129527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895939 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -135.540 Base-Backbone interact. energy: 1.139 local terms energy: -164.879545 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -717.966518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.966518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.443722 (E_RNA) where: Base-Base interactions energy: -501.589 where: short stacking energy: -178.408 Base-Backbone interact. energy: -2.537 local terms energy: -214.318250 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -56.147 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -690.443700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.443700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.106348 (E_RNA) where: Base-Base interactions energy: -471.806 where: short stacking energy: -182.829 Base-Backbone interact. energy: -0.834 local terms energy: -218.466229 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -51.755 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -664.664850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.664850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.011871 (E_RNA) where: Base-Base interactions energy: -468.543 where: short stacking energy: -182.205 Base-Backbone interact. energy: 1.800 local terms energy: -198.268207 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.347 (S_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: 106 Temperature: 1.050000 Total energy: -637.021385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.021385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.067643 (E_RNA) where: Base-Base interactions energy: -449.045 where: short stacking energy: -160.675 Base-Backbone interact. energy: -2.966 local terms energy: -186.056595 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -45.630 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -618.063973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.063973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.985416 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -160.043 Base-Backbone interact. energy: 5.066 local terms energy: -191.962966 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -47.378 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -616.943456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.943456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.801800 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -163.110 Base-Backbone interact. energy: -1.076 local terms energy: -182.109586 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -45.608 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -603.624242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.982265 (E_RNA) where: Base-Base interactions energy: -431.456 where: short stacking energy: -169.720 Base-Backbone interact. energy: 0.360 local terms energy: -173.886977 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -39.893 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -543.610898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.610898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911995 (E_RNA) where: Base-Base interactions energy: -379.274 where: short stacking energy: -142.152 Base-Backbone interact. energy: 0.364 local terms energy: -165.001508 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -38.435 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -561.106278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652864 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -147.953 Base-Backbone interact. energy: -1.817 local terms energy: -159.426866 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -31.650 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -524.463274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.463274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.263853 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -135.535 Base-Backbone interact. energy: -1.479 local terms energy: -157.038763 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -29.749 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -711.562445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.562445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.048506 (E_RNA) where: Base-Base interactions energy: -491.655 where: short stacking energy: -181.485 Base-Backbone interact. energy: -1.771 local terms energy: -218.622800 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -59.662 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -694.780012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.780012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.639136 (E_RNA) where: Base-Base interactions energy: -475.398 where: short stacking energy: -182.704 Base-Backbone interact. energy: -2.042 local terms energy: -218.199634 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -55.114 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -694.327735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.327735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.503448 (E_RNA) where: Base-Base interactions energy: -488.727 where: short stacking energy: -183.740 Base-Backbone interact. energy: -0.833 local terms energy: -205.943473 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -52.427 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -649.557300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.557300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.758513 (E_RNA) where: Base-Base interactions energy: -452.743 where: short stacking energy: -169.439 Base-Backbone interact. energy: -1.224 local terms energy: -195.792327 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -609.844811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255197 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.382 local terms energy: -190.134730 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -44.250 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -631.953954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.953954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.032486 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -163.647 Base-Backbone interact. energy: -2.031 local terms energy: -195.535857 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -44.334 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -598.013926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.013926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360705 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.886 local terms energy: -174.080486 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -558.979080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945392 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -153.451 Base-Backbone interact. energy: 0.284 local terms energy: -162.159707 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -43.008 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -543.558231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137555 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -145.106 Base-Backbone interact. energy: 2.161 local terms energy: -169.184000 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -38.976 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -512.777433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.777433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.610269 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.385 local terms energy: -146.508595 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -29.486 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: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -699.474716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.474716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.842294 (E_RNA) where: Base-Base interactions energy: -493.408 where: short stacking energy: -186.839 Base-Backbone interact. energy: 0.991 local terms energy: -207.425338 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -697.069558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.069558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.358961 (E_RNA) where: Base-Base interactions energy: -482.630 where: short stacking energy: -184.196 Base-Backbone interact. energy: -2.128 local terms energy: -212.600607 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -60.353 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -686.103133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.103133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.769319 (E_RNA) where: Base-Base interactions energy: -478.715 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.725 local terms energy: -207.329958 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -52.155 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -650.685833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.685833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.680390 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -186.462 Base-Backbone interact. energy: -0.494 local terms energy: -203.377897 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -52.630 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -634.957251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.957251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.942804 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.379 local terms energy: -194.199145 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -606.291491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.291491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498009 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.726 local terms energy: -187.830823 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -41.428 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -587.498569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.833810 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -147.773 Base-Backbone interact. energy: -2.941 local terms energy: -178.591362 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -41.513 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -551.888585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.888585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202966 (E_RNA) where: Base-Base interactions energy: -375.776 where: short stacking energy: -145.524 Base-Backbone interact. energy: -1.028 local terms energy: -176.399216 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -43.635 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -542.975050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.975050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.420154 (E_RNA) where: Base-Base interactions energy: -377.535 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.642 local terms energy: -166.527018 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -38.812 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -524.607252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.607252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.448002 (E_RNA) where: Base-Base interactions energy: -347.590 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.531 local terms energy: -178.326613 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 1.841 (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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -709.194357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.194357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.657648 (E_RNA) where: Base-Base interactions energy: -488.364 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.149 local terms energy: -221.144366 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -54.013 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: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -705.293807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.293807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.557684 (E_RNA) where: Base-Base interactions energy: -499.294 where: short stacking energy: -183.503 Base-Backbone interact. energy: -0.551 local terms energy: -205.711981 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -54.689 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -678.030888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.030888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.591829 (E_RNA) where: Base-Base interactions energy: -461.946 where: short stacking energy: -172.232 Base-Backbone interact. energy: -1.658 local terms energy: -214.987220 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -50.038 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -661.222263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.222263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.122494 (E_RNA) where: Base-Base interactions energy: -459.763 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.883 local terms energy: -201.476346 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -51.486 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -611.152838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.821356 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -167.474 Base-Backbone interact. energy: 1.200 local terms energy: -185.234468 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -39.109 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -625.565379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.565379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.329716 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -177.765 Base-Backbone interact. energy: -1.265 local terms energy: -199.718222 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -579.539571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733419 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -138.620 Base-Backbone interact. energy: -1.550 local terms energy: -189.633291 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -40.583 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -597.871230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319250 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -151.840 Base-Backbone interact. energy: 1.055 local terms energy: -177.895003 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -46.441 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: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -528.175724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.175724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.344836 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.094 local terms energy: -168.865651 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -37.151 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -532.356853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.356853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.585388 (E_RNA) where: Base-Base interactions energy: -366.158 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.745 local terms energy: -166.682617 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -30.973 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -717.421833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.421833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.677593 (E_RNA) where: Base-Base interactions energy: -510.673 where: short stacking energy: -175.140 Base-Backbone interact. energy: 0.250 local terms energy: -207.254588 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -56.372 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -706.049438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.049438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.532267 (E_RNA) where: Base-Base interactions energy: -499.575 where: short stacking energy: -186.209 Base-Backbone interact. energy: -1.046 local terms energy: -205.912169 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -54.410 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -678.345268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.345268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.683455 (E_RNA) where: Base-Base interactions energy: -460.886 where: short stacking energy: -170.556 Base-Backbone interact. energy: -1.366 local terms energy: -216.431335 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -51.769 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -657.259578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.259578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.911816 (E_RNA) where: Base-Base interactions energy: -454.659 where: short stacking energy: -167.151 Base-Backbone interact. energy: -1.327 local terms energy: -201.925752 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -52.563 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -641.627356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.627356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.493771 (E_RNA) where: Base-Base interactions energy: -452.115 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.690 local terms energy: -189.688585 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.316 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -613.359076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.359076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.775948 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -179.655 Base-Backbone interact. energy: 3.384 local terms energy: -193.192037 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 1.417 (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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -588.158656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904334 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -150.317 Base-Backbone interact. energy: 0.008 local terms energy: -180.917858 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -559.266391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.266391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.594272 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.240 local terms energy: -177.409718 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -556.384468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818612 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -149.447 Base-Backbone interact. energy: 4.658 local terms energy: -180.331742 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -515.293239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.293239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.194141 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -131.775 Base-Backbone interact. energy: 1.587 local terms energy: -149.384137 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -30.882 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -704.874530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.874530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.678695 (E_RNA) where: Base-Base interactions energy: -490.165 where: short stacking energy: -182.229 Base-Backbone interact. energy: 0.291 local terms energy: -215.805230 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -715.849087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.849087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.397176 (E_RNA) where: Base-Base interactions energy: -500.814 where: short stacking energy: -201.422 Base-Backbone interact. energy: 0.893 local terms energy: -216.476686 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -681.320761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.320761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.033151 (E_RNA) where: Base-Base interactions energy: -482.293 where: short stacking energy: -189.929 Base-Backbone interact. energy: -0.714 local terms energy: -199.025608 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -49.521 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -673.538186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.538186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.916372 (E_RNA) where: Base-Base interactions energy: -478.856 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.452 local terms energy: -194.608244 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -51.866 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -618.235765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.235765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.777599 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -158.199 Base-Backbone interact. energy: -1.303 local terms energy: -180.401445 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -42.613 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -646.828849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.828849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.277077 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -172.800 Base-Backbone interact. energy: 4.211 local terms energy: -201.679944 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -49.532 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -575.812331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585225 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.512 local terms energy: -182.383371 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -42.222 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -567.666611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.881438 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -140.707 Base-Backbone interact. energy: -1.533 local terms energy: -172.389035 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -538.714376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294114 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -144.065 Base-Backbone interact. energy: -2.020 local terms energy: -170.367977 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -33.466 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -494.699610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.699610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.687893 (E_RNA) where: Base-Base interactions energy: -337.498 where: short stacking energy: -123.913 Base-Backbone interact. energy: 0.103 local terms energy: -158.293057 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -28.748 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -713.621061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.621061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.934787 (E_RNA) where: Base-Base interactions energy: -504.076 where: short stacking energy: -185.889 Base-Backbone interact. energy: -1.673 local terms energy: -208.185942 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -52.254 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -693.041202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.041202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.671869 (E_RNA) where: Base-Base interactions energy: -492.472 where: short stacking energy: -183.463 Base-Backbone interact. energy: -2.137 local terms energy: -199.062444 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -48.299 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -685.533472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.533472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.702327 (E_RNA) where: Base-Base interactions energy: -473.595 where: short stacking energy: -171.054 Base-Backbone interact. energy: -1.039 local terms energy: -212.068223 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -52.103 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -666.416914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.416914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.979651 (E_RNA) where: Base-Base interactions energy: -455.295 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.938 local terms energy: -210.746551 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -55.244 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -607.932383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.932383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593725 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -162.515 Base-Backbone interact. energy: 0.026 local terms energy: -204.213102 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -41.246 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -605.716823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.716823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.400011 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -163.810 Base-Backbone interact. energy: -1.787 local terms energy: -178.944546 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.365 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -575.648689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.648787 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.788 local terms energy: -167.964282 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -45.635 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -559.484677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059404 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -146.546 Base-Backbone interact. energy: -1.175 local terms energy: -163.733734 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -35.180 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: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -537.666610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.666610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800098 (E_RNA) where: Base-Base interactions energy: -371.393 where: short stacking energy: -137.879 Base-Backbone interact. energy: -2.506 local terms energy: -163.901378 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.133 (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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -465.370343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.370343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581024 (E_RNA) where: Base-Base interactions energy: -311.025 where: short stacking energy: -113.915 Base-Backbone interact. energy: -0.316 local terms energy: -159.239089 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -32.254 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -717.463982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.463982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.432125 (E_RNA) where: Base-Base interactions energy: -502.821 where: short stacking energy: -186.576 Base-Backbone interact. energy: -0.721 local terms energy: -214.889933 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.968 (S_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: 113 Temperature: 0.950000 Total energy: -704.526299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.526299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.088692 (E_RNA) where: Base-Base interactions energy: -488.239 where: short stacking energy: -183.773 Base-Backbone interact. energy: -1.038 local terms energy: -215.811736 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -56.088 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -682.748952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.748952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.701569 (E_RNA) where: Base-Base interactions energy: -470.939 where: short stacking energy: -189.013 Base-Backbone interact. energy: -1.000 local terms energy: -212.762948 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 1.953 (S_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: 113 Temperature: 1.050000 Total energy: -677.783404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.783404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.788969 (E_RNA) where: Base-Base interactions energy: -469.898 where: short stacking energy: -170.930 Base-Backbone interact. energy: 1.980 local terms energy: -210.871622 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -48.643 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: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -620.421051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.421051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.814090 (E_RNA) where: Base-Base interactions energy: -412.156 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.469 local terms energy: -208.189297 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -45.380 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -613.506294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.003985 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -164.047 Base-Backbone interact. energy: 0.304 local terms energy: -189.982944 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -46.712 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: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -582.277034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100314 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -140.330 Base-Backbone interact. energy: -1.058 local terms energy: -174.311471 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -39.027 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -577.705170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263452 (E_RNA) where: Base-Base interactions energy: -413.022 where: short stacking energy: -157.513 Base-Backbone interact. energy: 0.140 local terms energy: -165.381856 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -42.560 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -543.166995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.166995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537692 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -142.823 Base-Backbone interact. energy: -1.108 local terms energy: -159.270472 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.540 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -450.733538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.733538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.254939 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -111.445 Base-Backbone interact. energy: -1.449 local terms energy: -156.746273 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -709.753276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.753276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.688121 (E_RNA) where: Base-Base interactions energy: -506.302 where: short stacking energy: -183.667 Base-Backbone interact. energy: 2.848 local terms energy: -207.233215 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -48.840 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -711.385822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.385822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.137086 (E_RNA) where: Base-Base interactions energy: -482.997 where: short stacking energy: -181.825 Base-Backbone interact. energy: -1.337 local terms energy: -227.802720 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -58.845 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -678.374630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.374630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.577500 (E_RNA) where: Base-Base interactions energy: -479.483 where: short stacking energy: -176.061 Base-Backbone interact. energy: 0.986 local terms energy: -200.080339 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -651.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.932624 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -159.510 Base-Backbone interact. energy: 1.109 local terms energy: -209.473534 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -50.305 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: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -606.909041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.909041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722584 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -142.751 Base-Backbone interact. energy: 1.325 local terms energy: -185.479510 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -41.789 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -617.148986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.148986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.859424 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -149.705 Base-Backbone interact. energy: 0.167 local terms energy: -188.823811 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -48.557 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -600.786139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153175 (E_RNA) where: Base-Base interactions energy: -403.034 where: short stacking energy: -150.718 Base-Backbone interact. energy: -1.191 local terms energy: -196.929036 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -37.585 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -593.349716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.349716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522433 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -147.879 Base-Backbone interact. energy: 0.560 local terms energy: -186.656481 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 1.173 (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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -549.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355798 (E_RNA) where: Base-Base interactions energy: -380.454 where: short stacking energy: -139.091 Base-Backbone interact. energy: -1.874 local terms energy: -168.027805 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -35.093 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -460.911583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.911583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.020337 (E_RNA) where: Base-Base interactions energy: -311.860 where: short stacking energy: -112.898 Base-Backbone interact. energy: -2.549 local terms energy: -152.611583 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 6.109 (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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -720.101276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.101276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.697539 (E_RNA) where: Base-Base interactions energy: -505.900 where: short stacking energy: -192.349 Base-Backbone interact. energy: -2.181 local terms energy: -212.616507 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -709.494534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.494534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.355576 (E_RNA) where: Base-Base interactions energy: -497.247 where: short stacking energy: -183.347 Base-Backbone interact. energy: -1.388 local terms energy: -211.719701 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -51.567 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: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -670.962043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.962043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.670458 (E_RNA) where: Base-Base interactions energy: -483.033 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.480 local terms energy: -188.158054 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -657.338822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.338822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.109705 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.233 local terms energy: -211.776500 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -47.097 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: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -647.832968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.832968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.246837 (E_RNA) where: Base-Base interactions energy: -458.035 where: short stacking energy: -172.139 Base-Backbone interact. energy: -1.178 local terms energy: -189.033617 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.079 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -623.303027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.303027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.493732 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.949 local terms energy: -194.772985 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -47.986 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -606.899559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336364 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.660 local terms energy: -177.098330 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.437 (S_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: 115 Temperature: 1.250000 Total energy: -565.580954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896192 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.841 local terms energy: -182.828567 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -25.825 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -551.277869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.277869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677222 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -146.336 Base-Backbone interact. energy: 0.096 local terms energy: -144.175813 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -38.750 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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -442.794883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.794883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.923494 (E_RNA) where: Base-Base interactions energy: -291.944 where: short stacking energy: -100.213 Base-Backbone interact. energy: -0.080 local terms energy: -160.899170 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -727.674285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.674285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.566867 (E_RNA) where: Base-Base interactions energy: -510.030 where: short stacking energy: -179.075 Base-Backbone interact. energy: -2.209 local terms energy: -216.328519 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -49.867 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -704.032779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.032779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.389220 (E_RNA) where: Base-Base interactions energy: -482.225 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.687 local terms energy: -221.477815 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -51.992 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -682.447009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.447009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.194995 (E_RNA) where: Base-Base interactions energy: -479.924 where: short stacking energy: -164.024 Base-Backbone interact. energy: -2.171 local terms energy: -201.099502 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -46.212 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -636.345503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.345503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.126351 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.861 local terms energy: -199.895677 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -50.971 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -625.891973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.891973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.026139 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -140.109 Base-Backbone interact. energy: -2.009 local terms energy: -200.673915 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -621.805694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.805694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.430161 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -164.143 Base-Backbone interact. energy: -1.992 local terms energy: -192.812603 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -604.864936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.899156 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.323 local terms energy: -178.061461 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -40.246 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -583.504139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.205858 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -146.919 Base-Backbone interact. energy: -1.618 local terms energy: -178.166106 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -569.167673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646556 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -148.206 Base-Backbone interact. energy: -1.683 local terms energy: -154.401591 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -40.053 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -498.061087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.061087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.419565 (E_RNA) where: Base-Base interactions energy: -334.915 where: short stacking energy: -132.295 Base-Backbone interact. energy: -1.543 local terms energy: -162.962519 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -26.535 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -722.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.885255 (E_RNA) where: Base-Base interactions energy: -521.249 where: short stacking energy: -180.690 Base-Backbone interact. energy: 0.030 local terms energy: -201.666224 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -694.794664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.794664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.580065 (E_RNA) where: Base-Base interactions energy: -486.546 where: short stacking energy: -166.690 Base-Backbone interact. energy: -2.054 local terms energy: -206.980284 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -48.787 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -683.745547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.745547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.239601 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -186.181 Base-Backbone interact. energy: 1.115 local terms energy: -214.914674 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -56.886 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: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -638.542294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.542294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008978 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.295 local terms energy: -204.196786 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -47.928 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -653.534784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.534784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.488381 (E_RNA) where: Base-Base interactions energy: -447.782 where: short stacking energy: -163.917 Base-Backbone interact. energy: 0.205 local terms energy: -206.910985 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -55.733 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: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -625.759989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.759989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.278320 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -160.646 Base-Backbone interact. energy: -2.620 local terms energy: -186.308393 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -48.200 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: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -604.814589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.814589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205428 (E_RNA) where: Base-Base interactions energy: -412.279 where: short stacking energy: -160.367 Base-Backbone interact. energy: 0.218 local terms energy: -193.144669 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -45.774 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -572.951779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.311821 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -150.950 Base-Backbone interact. energy: 1.367 local terms energy: -174.277743 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -34.819 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -543.408937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.408937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047095 (E_RNA) where: Base-Base interactions energy: -366.029 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.726 local terms energy: -177.291866 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -37.708 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -504.002708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.002708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.535700 (E_RNA) where: Base-Base interactions energy: -347.840 where: short stacking energy: -125.071 Base-Backbone interact. energy: 0.193 local terms energy: -156.889014 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -21.389 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -720.821546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.821546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.172514 (E_RNA) where: Base-Base interactions energy: -511.042 where: short stacking energy: -185.528 Base-Backbone interact. energy: -0.582 local terms energy: -209.548591 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -57.390 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -692.599786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.599786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.827721 (E_RNA) where: Base-Base interactions energy: -481.559 where: short stacking energy: -171.379 Base-Backbone interact. energy: 3.822 local terms energy: -215.091322 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -665.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.572931 (E_RNA) where: Base-Base interactions energy: -454.235 where: short stacking energy: -176.710 Base-Backbone interact. energy: -0.681 local terms energy: -210.656532 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.163 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: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -656.433678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.433678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.757436 (E_RNA) where: Base-Base interactions energy: -447.156 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.415 local terms energy: -209.186950 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -53.228 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -627.274627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.274627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.606509 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -155.121 Base-Backbone interact. energy: -1.097 local terms energy: -191.478182 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -40.284 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: 118 Temperature: 1.150000 Total energy: -613.729439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.729439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.741483 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.835 local terms energy: -184.282709 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -45.663 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -608.836331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036897 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -157.988 Base-Backbone interact. energy: 0.363 local terms energy: -173.427367 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -40.373 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: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -573.371412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265489 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -146.695 Base-Backbone interact. energy: -1.361 local terms energy: -174.832520 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -563.477400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.456701 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -135.961 Base-Backbone interact. energy: 0.124 local terms energy: -177.525984 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -42.716 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -524.755438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.755438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126697 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -131.501 Base-Backbone interact. energy: 1.278 local terms energy: -171.267572 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -32.694 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -729.175355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.175355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.270771 (E_RNA) where: Base-Base interactions energy: -511.035 where: short stacking energy: -188.373 Base-Backbone interact. energy: -0.506 local terms energy: -218.729376 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -58.199 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -691.969760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.863952 (E_RNA) where: Base-Base interactions energy: -495.115 where: short stacking energy: -176.491 Base-Backbone interact. energy: -0.647 local terms energy: -197.101907 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -663.457210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.457210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.772064 (E_RNA) where: Base-Base interactions energy: -473.903 where: short stacking energy: -173.441 Base-Backbone interact. energy: 0.114 local terms energy: -189.983047 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -43.549 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: 119 Temperature: 1.050000 Total energy: -648.833657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.833657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.177018 (E_RNA) where: Base-Base interactions energy: -451.169 where: short stacking energy: -158.766 Base-Backbone interact. energy: 0.002 local terms energy: -198.009271 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.891 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -643.253948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.253948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.674819 (E_RNA) where: Base-Base interactions energy: -453.120 where: short stacking energy: -159.010 Base-Backbone interact. energy: -2.057 local terms energy: -188.498473 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -41.277 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -615.217317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.217317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.251372 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -161.426 Base-Backbone interact. energy: 1.195 local terms energy: -188.539324 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -48.740 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -593.306562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963240 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.827 local terms energy: -173.179220 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -38.901 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -561.882784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267292 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -132.568 Base-Backbone interact. energy: -1.081 local terms energy: -162.094677 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -35.007 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -573.024285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.024285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696609 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -149.185 Base-Backbone interact. energy: -2.032 local terms energy: -182.232626 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -41.248 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -535.507192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.889209 (E_RNA) where: Base-Base interactions energy: -373.848 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.346 local terms energy: -162.695073 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -37.552 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: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -723.196638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.196638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.779539 (E_RNA) where: Base-Base interactions energy: -502.275 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.016 local terms energy: -221.488843 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -57.608 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -707.996053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.996053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.638943 (E_RNA) where: Base-Base interactions energy: -487.355 where: short stacking energy: -181.978 Base-Backbone interact. energy: -0.985 local terms energy: -220.298385 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -54.894 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -671.534540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.534540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.968296 (E_RNA) where: Base-Base interactions energy: -483.021 where: short stacking energy: -179.958 Base-Backbone interact. energy: 1.630 local terms energy: -190.577163 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -53.406 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -663.288020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.288020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.468025 (E_RNA) where: Base-Base interactions energy: -463.830 where: short stacking energy: -166.658 Base-Backbone interact. energy: -1.163 local terms energy: -198.475703 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -51.045 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: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -630.629447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.629447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.093635 (E_RNA) where: Base-Base interactions energy: -454.903 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.711 local terms energy: -175.479538 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -54.311 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: 120 Temperature: 1.150000 Total energy: -623.184379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.184379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.606186 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -168.732 Base-Backbone interact. energy: -2.020 local terms energy: -195.594458 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -52.440 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: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -597.569739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.569739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674687 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.774 local terms energy: -180.685255 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.105 (S_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: 120 Temperature: 1.250000 Total energy: -580.366611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917686 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -154.296 Base-Backbone interact. energy: 1.002 local terms energy: -173.353892 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -38.865 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -538.573396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.656319 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.502 local terms energy: -162.264138 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -40.962 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -484.196015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.196015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.353827 (E_RNA) where: Base-Base interactions energy: -340.747 where: short stacking energy: -124.329 Base-Backbone interact. energy: -2.348 local terms energy: -149.258710 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 8.158 (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: 121 Temperature: 0.900000 Total energy: -732.922218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.922218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.784505 (E_RNA) where: Base-Base interactions energy: -517.150 where: short stacking energy: -183.715 Base-Backbone interact. energy: -2.039 local terms energy: -214.595587 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -51.684 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -696.792495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.792495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.510721 (E_RNA) where: Base-Base interactions energy: -492.800 where: short stacking energy: -186.202 Base-Backbone interact. energy: 1.456 local terms energy: -207.166501 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -53.721 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -674.625278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.625278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.624393 (E_RNA) where: Base-Base interactions energy: -466.107 where: short stacking energy: -177.066 Base-Backbone interact. energy: 0.107 local terms energy: -209.624337 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -58.342 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: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -657.017172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.017172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.919588 (E_RNA) where: Base-Base interactions energy: -463.184 where: short stacking energy: -169.000 Base-Backbone interact. energy: -1.911 local terms energy: -192.825377 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.902 (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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -632.024043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.024043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.519603 (E_RNA) where: Base-Base interactions energy: -447.644 where: short stacking energy: -171.491 Base-Backbone interact. energy: -1.125 local terms energy: -183.750226 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -42.427 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: 121 Temperature: 1.150000 Total energy: -613.318957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.318957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.841520 (E_RNA) where: Base-Base interactions energy: -449.727 where: short stacking energy: -155.322 Base-Backbone interact. energy: 1.866 local terms energy: -165.980717 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -37.731 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -633.403288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.403288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.461228 (E_RNA) where: Base-Base interactions energy: -452.544 where: short stacking energy: -176.426 Base-Backbone interact. energy: -3.524 local terms energy: -178.393669 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -53.329 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -566.628637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.952122 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.350 local terms energy: -173.891998 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -29.976 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -538.624186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.624186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.402555 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.228 local terms energy: -160.785684 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.245 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: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -537.384802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.384802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352876 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.174 local terms energy: -178.332136 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.968 (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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -707.164026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.164026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.067530 (E_RNA) where: Base-Base interactions energy: -491.005 where: short stacking energy: -189.109 Base-Backbone interact. energy: -0.404 local terms energy: -216.658802 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -59.785 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -699.472103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.472103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.826824 (E_RNA) where: Base-Base interactions energy: -489.793 where: short stacking energy: -173.363 Base-Backbone interact. energy: -0.893 local terms energy: -209.140903 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -48.618 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -683.584855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.584855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.122671 (E_RNA) where: Base-Base interactions energy: -485.311 where: short stacking energy: -187.277 Base-Backbone interact. energy: 1.337 local terms energy: -200.148926 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.538 (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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -647.826121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.826121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.517252 (E_RNA) where: Base-Base interactions energy: -454.727 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.914 local terms energy: -192.876808 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -50.605 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -642.553745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.553745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.592673 (E_RNA) where: Base-Base interactions energy: -445.887 where: short stacking energy: -169.778 Base-Backbone interact. energy: 2.195 local terms energy: -199.900910 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -56.215 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -630.908547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.908547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.565195 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -179.078 Base-Backbone interact. energy: -0.572 local terms energy: -185.936711 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -55.133 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: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -582.619805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644072 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.730 local terms energy: -202.051854 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -598.580918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.580918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.512524 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.839 local terms energy: -168.774069 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -47.725 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -539.893826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.106265 (E_RNA) where: Base-Base interactions energy: -374.380 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.895 local terms energy: -166.830956 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -40.846 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -535.057095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.057095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.017167 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -130.929 Base-Backbone interact. energy: 0.105 local terms energy: -149.712539 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -36.024 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -712.452689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.452689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.090510 (E_RNA) where: Base-Base interactions energy: -486.292 where: short stacking energy: -186.378 Base-Backbone interact. energy: -1.109 local terms energy: -225.689597 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -54.859 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -698.254280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.254280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.043596 (E_RNA) where: Base-Base interactions energy: -494.363 where: short stacking energy: -185.620 Base-Backbone interact. energy: -0.752 local terms energy: -203.929184 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -54.229 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -669.021441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.021441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.555536 (E_RNA) where: Base-Base interactions energy: -451.264 where: short stacking energy: -171.005 Base-Backbone interact. energy: -1.405 local terms energy: -217.886445 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -51.352 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: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -645.737967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.737967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.028956 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.470 local terms energy: -206.893828 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -55.491 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -644.599736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.599736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.619782 (E_RNA) where: Base-Base interactions energy: -458.280 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.941 local terms energy: -186.398908 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -45.836 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -628.531576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.531576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.016638 (E_RNA) where: Base-Base interactions energy: -448.469 where: short stacking energy: -174.956 Base-Backbone interact. energy: -3.084 local terms energy: -178.463313 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -56.379 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: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -608.762030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.762030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.233880 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -156.628 Base-Backbone interact. energy: -1.606 local terms energy: -184.304018 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.472 (S_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: 123 Temperature: 1.250000 Total energy: -542.165281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.165281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.533540 (E_RNA) where: Base-Base interactions energy: -367.147 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.442 local terms energy: -174.944173 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.368 (S_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: 123 Temperature: 1.300000 Total energy: -575.176899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.069429 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -156.583 Base-Backbone interact. energy: 2.765 local terms energy: -174.825525 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -42.076 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -554.112735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.850805 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -142.216 Base-Backbone interact. energy: -1.335 local terms energy: -170.343178 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -41.947 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -708.717601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.717601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.149041 (E_RNA) where: Base-Base interactions energy: -488.105 where: short stacking energy: -185.028 Base-Backbone interact. energy: -0.596 local terms energy: -220.447875 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -55.134 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -711.473990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.473990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.952683 (E_RNA) where: Base-Base interactions energy: -493.169 where: short stacking energy: -175.029 Base-Backbone interact. energy: -1.225 local terms energy: -217.559009 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -59.615 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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -662.008116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.008116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.207857 (E_RNA) where: Base-Base interactions energy: -450.208 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.020 local terms energy: -211.979645 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.200 (S_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: 124 Temperature: 1.050000 Total energy: -631.653074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.653074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.635928 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -177.534 Base-Backbone interact. energy: -0.868 local terms energy: -203.142693 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -51.624 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -652.916567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.916567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.477922 (E_RNA) where: Base-Base interactions energy: -448.437 where: short stacking energy: -163.764 Base-Backbone interact. energy: 1.845 local terms energy: -206.885272 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.060 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -647.607924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.607924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.269653 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -162.437 Base-Backbone interact. energy: -1.897 local terms energy: -204.834709 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -51.043 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -591.243518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824897 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -153.965 Base-Backbone interact. energy: 1.448 local terms energy: -180.980509 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 6.581 (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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -553.397670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.844905 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -148.271 Base-Backbone interact. energy: -1.488 local terms energy: -162.681901 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -36.321 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -577.427682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250710 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -147.835 Base-Backbone interact. energy: 0.804 local terms energy: -174.716545 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -36.273 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -524.248278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.766324 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -141.445 Base-Backbone interact. energy: -1.125 local terms energy: -151.435990 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -36.070 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -714.259240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.259240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.597116 (E_RNA) where: Base-Base interactions energy: -494.136 where: short stacking energy: -191.981 Base-Backbone interact. energy: -0.591 local terms energy: -219.870575 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -56.199 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -699.190799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.190799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.578283 (E_RNA) where: Base-Base interactions energy: -493.706 where: short stacking energy: -190.947 Base-Backbone interact. energy: -0.550 local terms energy: -205.321742 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -50.829 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -680.246103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.246103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.773845 (E_RNA) where: Base-Base interactions energy: -474.717 where: short stacking energy: -175.997 Base-Backbone interact. energy: -2.198 local terms energy: -204.858411 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 1.528 (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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -634.828758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.828758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.367611 (E_RNA) where: Base-Base interactions energy: -443.972 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.815 local terms energy: -190.580680 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.512 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: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -634.591128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.591128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.683937 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -170.287 Base-Backbone interact. energy: 1.615 local terms energy: -190.781265 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.052 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -604.222817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989833 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -159.170 Base-Backbone interact. energy: -1.145 local terms energy: -180.370777 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 1.767 (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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -562.838239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.838239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.211002 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -143.002 Base-Backbone interact. energy: -2.438 local terms energy: -164.817540 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -562.318625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866608 (E_RNA) where: Base-Base interactions energy: -401.775 where: short stacking energy: -154.558 Base-Backbone interact. energy: 2.911 local terms energy: -164.002243 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -491.569966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.569966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.698974 (E_RNA) where: Base-Base interactions energy: -340.486 where: short stacking energy: -110.922 Base-Backbone interact. energy: 0.465 local terms energy: -152.678404 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -30.653 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -530.312045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.312045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.292151 (E_RNA) where: Base-Base interactions energy: -358.883 where: short stacking energy: -135.141 Base-Backbone interact. energy: -1.499 local terms energy: -171.910238 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -34.753 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -722.127676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.127676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.648198 (E_RNA) where: Base-Base interactions energy: -509.282 where: short stacking energy: -189.922 Base-Backbone interact. energy: -0.866 local terms energy: -212.500852 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -54.414 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: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -700.015430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.015430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.590748 (E_RNA) where: Base-Base interactions energy: -488.808 where: short stacking energy: -179.534 Base-Backbone interact. energy: -2.176 local terms energy: -209.606455 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -55.613 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: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -682.231016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.231016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.474801 (E_RNA) where: Base-Base interactions energy: -464.148 where: short stacking energy: -179.817 Base-Backbone interact. energy: -0.645 local terms energy: -218.682033 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -53.574 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -633.464147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.464147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.757228 (E_RNA) where: Base-Base interactions energy: -443.809 where: short stacking energy: -178.327 Base-Backbone interact. energy: -0.294 local terms energy: -189.653702 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -46.509 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -630.514198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.514198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.692157 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -167.188 Base-Backbone interact. energy: -1.353 local terms energy: -192.116988 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -43.105 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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -584.701343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.701343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.856925 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -152.149 Base-Backbone interact. energy: 3.645 local terms energy: -172.749450 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -607.189740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.301948 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -160.384 Base-Backbone interact. energy: 0.836 local terms energy: -175.748652 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -45.413 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: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -565.277299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819242 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.777 local terms energy: -169.532801 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -48.275 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -559.694811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577115 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -140.744 Base-Backbone interact. energy: 8.347 local terms energy: -171.049858 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -33.866 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: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -483.290803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.290803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.648848 (E_RNA) where: Base-Base interactions energy: -328.915 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.258 local terms energy: -155.475879 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -39.295 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -719.309539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.309539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.477185 (E_RNA) where: Base-Base interactions energy: -501.292 where: short stacking energy: -182.248 Base-Backbone interact. energy: -0.392 local terms energy: -218.793511 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -56.810 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -694.306338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.306338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.777321 (E_RNA) where: Base-Base interactions energy: -487.083 where: short stacking energy: -189.578 Base-Backbone interact. energy: -0.978 local terms energy: -206.716425 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.629 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -670.057766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.057766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.305351 (E_RNA) where: Base-Base interactions energy: -458.683 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.262 local terms energy: -211.360111 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -52.606 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: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -642.349487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.349487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.667340 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -168.941 Base-Backbone interact. energy: 1.400 local terms energy: -219.032232 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -50.818 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -627.974105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.974105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.059984 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -173.747 Base-Backbone interact. energy: -2.190 local terms energy: -193.003561 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 1.086 (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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -619.191813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.191813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.260141 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -168.948 Base-Backbone interact. energy: -1.617 local terms energy: -188.683746 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -43.570 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: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -582.033164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872570 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.040 local terms energy: -166.567050 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -577.429775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477984 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -146.870 Base-Backbone interact. energy: 0.612 local terms energy: -175.013832 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -41.089 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -557.065570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.065570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.476677 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -145.080 Base-Backbone interact. energy: 0.467 local terms energy: -164.988613 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -40.780 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: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -441.736702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.736702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.642373 (E_RNA) where: Base-Base interactions energy: -314.217 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.423 local terms energy: -135.002381 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -707.802499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.802499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.954759 (E_RNA) where: Base-Base interactions energy: -495.942 where: short stacking energy: -176.365 Base-Backbone interact. energy: 0.553 local terms energy: -212.565291 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -55.677 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -691.596704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.596704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.943097 (E_RNA) where: Base-Base interactions energy: -480.679 where: short stacking energy: -178.234 Base-Backbone interact. energy: 0.267 local terms energy: -212.531036 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -56.569 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -673.877881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.877881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.410374 (E_RNA) where: Base-Base interactions energy: -467.211 where: short stacking energy: -190.902 Base-Backbone interact. energy: -1.507 local terms energy: -205.692793 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -59.565 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -665.772556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.772556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.219875 (E_RNA) where: Base-Base interactions energy: -458.667 where: short stacking energy: -181.321 Base-Backbone interact. energy: -0.278 local terms energy: -207.274743 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -53.335 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -637.140415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.140415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.731755 (E_RNA) where: Base-Base interactions energy: -450.271 where: short stacking energy: -166.908 Base-Backbone interact. energy: -1.896 local terms energy: -185.564943 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.331 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -632.521280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.521280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.333202 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -162.703 Base-Backbone interact. energy: 1.446 local terms energy: -213.377858 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -55.513 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: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -572.975969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055950 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -144.688 Base-Backbone interact. energy: -1.955 local terms energy: -181.712352 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -579.912768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640027 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.866 local terms energy: -170.550140 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.167 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -563.167774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880568 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.951 local terms energy: -155.499853 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -44.092 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: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -449.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.103816 (E_RNA) where: Base-Base interactions energy: -307.409 where: short stacking energy: -109.726 Base-Backbone interact. energy: -1.918 local terms energy: -145.776355 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 5.332 (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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -727.117382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.117382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.767884 (E_RNA) where: Base-Base interactions energy: -509.147 where: short stacking energy: -194.568 Base-Backbone interact. energy: -1.330 local terms energy: -217.290310 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -52.830 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -704.630478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.630478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.919970 (E_RNA) where: Base-Base interactions energy: -501.363 where: short stacking energy: -193.598 Base-Backbone interact. energy: 0.563 local terms energy: -204.120322 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -58.484 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -672.479888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.479888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.882157 (E_RNA) where: Base-Base interactions energy: -467.745 where: short stacking energy: -180.832 Base-Backbone interact. energy: -0.273 local terms energy: -204.864350 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -47.182 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: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -647.450045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.450045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.673800 (E_RNA) where: Base-Base interactions energy: -454.026 where: short stacking energy: -183.523 Base-Backbone interact. energy: -0.520 local terms energy: -194.127476 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -52.632 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -626.220528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.220528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.729906 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -170.832 Base-Backbone interact. energy: -1.534 local terms energy: -215.363256 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -53.128 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: 129 Temperature: 1.150000 Total energy: -627.965669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.965669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.304361 (E_RNA) where: Base-Base interactions energy: -445.264 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.715 local terms energy: -182.325450 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -575.075105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272100 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -161.408 Base-Backbone interact. energy: -1.107 local terms energy: -163.661767 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -588.246849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755250 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -153.459 Base-Backbone interact. energy: -1.330 local terms energy: -178.650515 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -41.924 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -546.990827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577209 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -142.434 Base-Backbone interact. energy: -1.379 local terms energy: -160.668823 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -34.642 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -455.331205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.331205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.240229 (E_RNA) where: Base-Base interactions energy: -314.955 where: short stacking energy: -110.384 Base-Backbone interact. energy: 0.869 local terms energy: -156.154633 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 14.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -714.698051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.698051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.529286 (E_RNA) where: Base-Base interactions energy: -503.028 where: short stacking energy: -192.607 Base-Backbone interact. energy: 0.110 local terms energy: -212.610524 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -54.735 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: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -707.253200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.253200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.692718 (E_RNA) where: Base-Base interactions energy: -485.587 where: short stacking energy: -178.746 Base-Backbone interact. energy: -1.119 local terms energy: -220.987337 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -57.755 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: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -687.656377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.656377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.289684 (E_RNA) where: Base-Base interactions energy: -484.983 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.591 local terms energy: -202.715020 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.135 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -663.008212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.008212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.064013 (E_RNA) where: Base-Base interactions energy: -461.919 where: short stacking energy: -187.037 Base-Backbone interact. energy: -0.186 local terms energy: -201.958814 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -55.256 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -673.003672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.003672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.500553 (E_RNA) where: Base-Base interactions energy: -456.436 where: short stacking energy: -173.311 Base-Backbone interact. energy: -1.759 local terms energy: -215.305275 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -56.270 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -624.560557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.560557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.250130 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -169.988 Base-Backbone interact. energy: 4.558 local terms energy: -197.028575 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -49.535 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -586.865193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295546 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.429 local terms energy: -177.046181 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -41.766 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -550.599145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.599145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.123522 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.546 local terms energy: -155.549797 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -37.020 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: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -505.215283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.778654 (E_RNA) where: Base-Base interactions energy: -356.148 where: short stacking energy: -134.158 Base-Backbone interact. energy: 1.085 local terms energy: -151.715999 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -34.290 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -533.511640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061284 (E_RNA) where: Base-Base interactions energy: -359.751 where: short stacking energy: -135.411 Base-Backbone interact. energy: 1.141 local terms energy: -176.450924 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -40.738 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -732.860799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.860799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.843306 (E_RNA) where: Base-Base interactions energy: -513.191 where: short stacking energy: -192.866 Base-Backbone interact. energy: -2.801 local terms energy: -217.851565 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -52.435 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -701.946852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.946852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.638192 (E_RNA) where: Base-Base interactions energy: -499.202 where: short stacking energy: -181.264 Base-Backbone interact. energy: 0.572 local terms energy: -204.008794 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -50.910 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -681.457953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.457953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.276971 (E_RNA) where: Base-Base interactions energy: -484.939 where: short stacking energy: -186.814 Base-Backbone interact. energy: -1.337 local terms energy: -196.000568 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -51.323 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -667.046456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.046456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.509543 (E_RNA) where: Base-Base interactions energy: -460.601 where: short stacking energy: -176.672 Base-Backbone interact. energy: 0.553 local terms energy: -207.461504 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -60.338 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -644.937931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.937931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.544685 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -179.146 Base-Backbone interact. energy: -1.343 local terms energy: -212.341827 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -54.580 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -596.843768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.843768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.467574 (E_RNA) where: Base-Base interactions energy: -408.897 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.130 local terms energy: -188.440341 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -589.865751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624050 (E_RNA) where: Base-Base interactions energy: -399.444 where: short stacking energy: -145.025 Base-Backbone interact. energy: -1.225 local terms energy: -189.954894 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -45.427 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -550.419424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991411 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.301 local terms energy: -170.467401 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -35.788 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -554.423848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.069977 (E_RNA) where: Base-Base interactions energy: -388.070 where: short stacking energy: -147.005 Base-Backbone interact. energy: -1.235 local terms energy: -165.764762 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -38.822 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -536.602452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940934 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.744 local terms energy: -172.949441 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -38.175 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -727.217814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.217814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.750661 (E_RNA) where: Base-Base interactions energy: -504.573 where: short stacking energy: -181.509 Base-Backbone interact. energy: -0.458 local terms energy: -222.719962 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -56.182 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: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -722.462306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.462306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.914981 (E_RNA) where: Base-Base interactions energy: -510.815 where: short stacking energy: -185.236 Base-Backbone interact. energy: 1.531 local terms energy: -213.630886 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -55.885 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -690.899571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.899571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.420509 (E_RNA) where: Base-Base interactions energy: -483.465 where: short stacking energy: -173.201 Base-Backbone interact. energy: -3.735 local terms energy: -204.220517 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -53.041 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -638.933072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.933072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.355283 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.990 local terms energy: -207.693396 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.861 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -613.538629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.538629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.442769 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.613 local terms energy: -181.073645 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -40.052 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: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -632.654544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.654544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.840139 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.631 local terms energy: -184.720983 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -45.914 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -591.390700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341241 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -161.489 Base-Backbone interact. energy: 0.510 local terms energy: -185.969215 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -44.528 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -570.950828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221613 (E_RNA) where: Base-Base interactions energy: -402.497 where: short stacking energy: -153.816 Base-Backbone interact. energy: -1.243 local terms energy: -168.481569 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 1.271 (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: 132 Temperature: 1.300000 Total energy: -576.526938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899689 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -161.909 Base-Backbone interact. energy: 0.692 local terms energy: -176.006314 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -47.091 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -533.117810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.250651 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -147.885 Base-Backbone interact. energy: 0.194 local terms energy: -151.277426 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -38.584 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -701.729865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.729865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.507535 (E_RNA) where: Base-Base interactions energy: -488.758 where: short stacking energy: -184.203 Base-Backbone interact. energy: -0.179 local terms energy: -213.571030 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -52.584 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -697.887401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.887401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.274581 (E_RNA) where: Base-Base interactions energy: -482.513 where: short stacking energy: -171.747 Base-Backbone interact. energy: 0.383 local terms energy: -216.144498 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -54.737 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: 133 Temperature: 1.000000 Total energy: -694.865891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.865891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.116690 (E_RNA) where: Base-Base interactions energy: -487.594 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.316 local terms energy: -208.206123 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -51.943 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: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -641.697873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.697873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.517274 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -169.479 Base-Backbone interact. energy: 3.610 local terms energy: -201.621530 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.226 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -638.605036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.605036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.331738 (E_RNA) where: Base-Base interactions energy: -443.173 where: short stacking energy: -164.680 Base-Backbone interact. energy: 0.216 local terms energy: -196.374238 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.915 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -611.528281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.528281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.697755 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -152.621 Base-Backbone interact. energy: -2.018 local terms energy: -181.348336 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.580 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -590.077497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632760 (E_RNA) where: Base-Base interactions energy: -404.125 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.887 local terms energy: -185.620059 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -41.285 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -556.306457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585820 (E_RNA) where: Base-Base interactions energy: -377.490 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.992 local terms energy: -179.103930 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -41.576 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: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -548.898010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.505421 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -146.402 Base-Backbone interact. energy: -1.555 local terms energy: -160.854940 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.607 (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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -554.922970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783238 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -141.300 Base-Backbone interact. energy: -3.324 local terms energy: -155.565918 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.268 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -717.469842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.226949 (E_RNA) where: Base-Base interactions energy: -513.390 where: short stacking energy: -187.394 Base-Backbone interact. energy: -0.545 local terms energy: -204.292321 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -63.139 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -699.508881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.508881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.574626 (E_RNA) where: Base-Base interactions energy: -494.522 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.301 local terms energy: -205.752405 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 1.066 (S_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: 134 Temperature: 1.000000 Total energy: -703.217945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.217945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.651566 (E_RNA) where: Base-Base interactions energy: -488.933 where: short stacking energy: -195.116 Base-Backbone interact. energy: -0.526 local terms energy: -214.192329 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -56.569 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: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -656.913085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.913085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.831321 (E_RNA) where: Base-Base interactions energy: -454.636 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.731 local terms energy: -203.464118 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 1.918 (S_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: 134 Temperature: 1.100000 Total energy: -637.970126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.970126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.760292 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.662 local terms energy: -201.013474 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -49.568 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -633.149584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.149584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.240837 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -178.634 Base-Backbone interact. energy: -1.187 local terms energy: -189.988011 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.730 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -587.488602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412116 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -165.651 Base-Backbone interact. energy: 0.484 local terms energy: -181.590846 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -52.188 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -590.906180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951362 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -157.384 Base-Backbone interact. energy: -1.393 local terms energy: -186.979401 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.730 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -573.787184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647733 (E_RNA) where: Base-Base interactions energy: -386.671 where: short stacking energy: -153.485 Base-Backbone interact. energy: -1.242 local terms energy: -187.735077 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -516.969986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.313367 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.127 local terms energy: -165.965886 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 2.343 (S_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: 135 Temperature: 0.900000 Total energy: -720.582741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.582741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.372762 (E_RNA) where: Base-Base interactions energy: -509.700 where: short stacking energy: -181.919 Base-Backbone interact. energy: 2.943 local terms energy: -214.616050 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -58.582 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -705.986384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.986384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.274144 (E_RNA) where: Base-Base interactions energy: -496.522 where: short stacking energy: -182.781 Base-Backbone interact. energy: -0.555 local terms energy: -210.196788 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -687.621629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.621629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.662328 (E_RNA) where: Base-Base interactions energy: -485.264 where: short stacking energy: -179.026 Base-Backbone interact. energy: -3.619 local terms energy: -199.778563 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 1.041 (S_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: 135 Temperature: 1.050000 Total energy: -656.133143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.133143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.619663 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -166.052 Base-Backbone interact. energy: 0.420 local terms energy: -210.794112 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -51.480 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -638.563457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.563457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.826913 (E_RNA) where: Base-Base interactions energy: -449.150 where: short stacking energy: -162.575 Base-Backbone interact. energy: -1.223 local terms energy: -189.454260 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -46.015 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -614.103552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.103552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.227301 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.315 local terms energy: -203.526615 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -49.015 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -584.203863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725662 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.573 local terms energy: -180.745746 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -37.628 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -568.160160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.160160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242624 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -155.790 Base-Backbone interact. energy: -1.648 local terms energy: -177.208480 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -43.642 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -558.620048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.892632 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -134.158 Base-Backbone interact. energy: -1.169 local terms energy: -182.095599 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -526.331475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.331475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.388071 (E_RNA) where: Base-Base interactions energy: -352.072 where: short stacking energy: -138.340 Base-Backbone interact. energy: 3.535 local terms energy: -178.851704 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -40.363 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -710.006115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.006115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.407197 (E_RNA) where: Base-Base interactions energy: -494.658 where: short stacking energy: -181.133 Base-Backbone interact. energy: -1.621 local terms energy: -215.127979 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -720.335204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.335204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.087092 (E_RNA) where: Base-Base interactions energy: -504.310 where: short stacking energy: -185.129 Base-Backbone interact. energy: -0.962 local terms energy: -216.815006 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -57.979 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. 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: -700.671581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.671581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.545598 (E_RNA) where: Base-Base interactions energy: -495.067 where: short stacking energy: -179.748 Base-Backbone interact. energy: -1.361 local terms energy: -206.117283 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -56.974 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -656.255118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.125119 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -170.285 Base-Backbone interact. energy: -2.112 local terms energy: -211.280463 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -632.575185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.575185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.291773 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.380 local terms energy: -201.015226 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -42.491 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -592.984957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501915 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -145.555 Base-Backbone interact. energy: -2.109 local terms energy: -175.010643 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -40.636 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -583.607493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323033 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.211 local terms energy: -168.539021 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -38.783 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -564.304592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674558 (E_RNA) where: Base-Base interactions energy: -382.498 where: short stacking energy: -143.561 Base-Backbone interact. energy: 0.136 local terms energy: -184.313361 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -592.167027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773982 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -166.322 Base-Backbone interact. energy: 0.153 local terms energy: -162.015839 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.607 (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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -528.401459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.401459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.215426 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.205 local terms energy: -137.499172 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -32.338 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -719.179818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.179818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.930407 (E_RNA) where: Base-Base interactions energy: -506.024 where: short stacking energy: -184.561 Base-Backbone interact. energy: -1.674 local terms energy: -212.232178 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -50.763 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -719.048032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.048032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.482409 (E_RNA) where: Base-Base interactions energy: -508.028 where: short stacking energy: -183.806 Base-Backbone interact. energy: -0.152 local terms energy: -211.301787 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -59.059 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -686.475930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.475930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.795244 (E_RNA) where: Base-Base interactions energy: -470.437 where: short stacking energy: -182.363 Base-Backbone interact. energy: -2.186 local terms energy: -214.172186 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -60.300 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: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -667.024556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.024556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.935814 (E_RNA) where: Base-Base interactions energy: -457.357 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.914 local terms energy: -209.664358 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -58.027 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -641.713998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.713998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.341628 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.932 local terms energy: -197.695144 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -55.564 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -588.870865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.648494 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -158.057 Base-Backbone interact. energy: 0.603 local terms energy: -175.495147 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -41.329 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: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -577.598461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.698588 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -151.253 Base-Backbone interact. energy: 0.321 local terms energy: -161.493440 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -45.868 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: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -627.335598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.335598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.880847 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.197 local terms energy: -200.297535 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -53.960 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -530.713283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.713283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.605072 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -143.240 Base-Backbone interact. energy: -1.324 local terms energy: -145.960981 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -33.493 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -523.125093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.125093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.334667 (E_RNA) where: Base-Base interactions energy: -368.961 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.501 local terms energy: -154.872286 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -40.006 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -720.514694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.514694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.109113 (E_RNA) where: Base-Base interactions energy: -506.003 where: short stacking energy: -190.106 Base-Backbone interact. energy: -1.569 local terms energy: -213.537184 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -54.194 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: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -696.983183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.983183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.574623 (E_RNA) where: Base-Base interactions energy: -483.898 where: short stacking energy: -182.298 Base-Backbone interact. energy: -0.439 local terms energy: -213.237762 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -55.645 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -700.437266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.437266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.079423 (E_RNA) where: Base-Base interactions energy: -481.155 where: short stacking energy: -192.059 Base-Backbone interact. energy: -1.654 local terms energy: -218.269999 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -57.210 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -676.251541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.251541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.130312 (E_RNA) where: Base-Base interactions energy: -467.513 where: short stacking energy: -189.082 Base-Backbone interact. energy: -0.141 local terms energy: -209.475727 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -613.572026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.572026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.415622 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -160.135 Base-Backbone interact. energy: 0.847 local terms energy: -195.700130 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -44.318 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: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -638.394964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.394964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.880937 (E_RNA) where: Base-Base interactions energy: -464.032 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.884 local terms energy: -173.965107 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -39.999 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -615.261802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.261802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.661392 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -168.274 Base-Backbone interact. energy: -1.468 local terms energy: -174.880080 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.400 (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: 138 Temperature: 1.250000 Total energy: -548.064689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.596132 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -149.585 Base-Backbone interact. energy: 0.830 local terms energy: -171.764971 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -36.773 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -527.325731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.765235 (E_RNA) where: Base-Base interactions energy: -356.661 where: short stacking energy: -134.854 Base-Backbone interact. energy: -1.804 local terms energy: -171.300137 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -44.853 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -525.584180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.584180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998383 (E_RNA) where: Base-Base interactions energy: -354.744 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.941 local terms energy: -171.312953 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -29.173 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -729.246553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.246553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.981885 (E_RNA) where: Base-Base interactions energy: -506.758 where: short stacking energy: -193.473 Base-Backbone interact. energy: -1.128 local terms energy: -222.096124 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -691.004865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.004865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.349818 (E_RNA) where: Base-Base interactions energy: -484.568 where: short stacking energy: -189.802 Base-Backbone interact. energy: -1.452 local terms energy: -206.329328 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -702.732321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.732321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.016730 (E_RNA) where: Base-Base interactions energy: -482.499 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.314 local terms energy: -220.203906 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -63.914 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: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -673.044340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.044340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.838359 (E_RNA) where: Base-Base interactions energy: -478.120 where: short stacking energy: -179.804 Base-Backbone interact. energy: 3.153 local terms energy: -198.871441 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -56.281 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -639.213659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.213659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.691642 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.714 local terms energy: -195.455875 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -50.012 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -634.425466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.425466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.425384 (E_RNA) where: Base-Base interactions energy: -458.232 where: short stacking energy: -168.839 Base-Backbone interact. energy: -5.363 local terms energy: -171.830677 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -46.145 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -598.865624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260295 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.515 local terms energy: -178.467271 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -47.183 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -560.429220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.539150 (E_RNA) where: Base-Base interactions energy: -380.578 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.134 local terms energy: -180.826481 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -37.680 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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -539.855344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.334393 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -143.405 Base-Backbone interact. energy: -1.243 local terms energy: -160.826816 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -39.588 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: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -488.209053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.209053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.018540 (E_RNA) where: Base-Base interactions energy: -343.138 where: short stacking energy: -117.610 Base-Backbone interact. energy: -2.041 local terms energy: -143.839139 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -27.321 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -717.621613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.621613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.044063 (E_RNA) where: Base-Base interactions energy: -499.397 where: short stacking energy: -186.028 Base-Backbone interact. energy: 1.149 local terms energy: -219.795545 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -54.272 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: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -699.819807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.819807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.798910 (E_RNA) where: Base-Base interactions energy: -487.750 where: short stacking energy: -187.298 Base-Backbone interact. energy: 0.583 local terms energy: -213.631965 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -60.677 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -668.544000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.544000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.922571 (E_RNA) where: Base-Base interactions energy: -465.702 where: short stacking energy: -184.342 Base-Backbone interact. energy: -0.814 local terms energy: -202.406949 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.379 (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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -685.467246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.467246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.510724 (E_RNA) where: Base-Base interactions energy: -481.836 where: short stacking energy: -173.963 Base-Backbone interact. energy: -3.412 local terms energy: -201.263286 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -55.201 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -641.539884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.539884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.353103 (E_RNA) where: Base-Base interactions energy: -462.644 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.682 local terms energy: -180.026514 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -650.376533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.376533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.154027 (E_RNA) where: Base-Base interactions energy: -451.434 where: short stacking energy: -163.164 Base-Backbone interact. energy: 1.506 local terms energy: -202.225933 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 1.777 (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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -597.817234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.817234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409952 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -159.921 Base-Backbone interact. energy: -1.183 local terms energy: -182.628282 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -42.065 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: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -534.862832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.862832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640644 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -127.861 Base-Backbone interact. energy: 0.930 local terms energy: -177.175503 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -40.485 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: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -536.837818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.837818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.467459 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -129.941 Base-Backbone interact. energy: -1.100 local terms energy: -182.052700 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.630 (S_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: 140 Temperature: 1.350000 Total energy: -506.980427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.980427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.173317 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -129.879 Base-Backbone interact. energy: 1.569 local terms energy: -144.231959 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -714.347155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.347155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.805302 (E_RNA) where: Base-Base interactions energy: -495.498 where: short stacking energy: -191.850 Base-Backbone interact. energy: -0.760 local terms energy: -218.547569 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -55.813 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -694.607172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.607172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.979650 (E_RNA) where: Base-Base interactions energy: -493.106 where: short stacking energy: -196.201 Base-Backbone interact. energy: 1.949 local terms energy: -203.822163 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -56.261 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -686.341575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.341575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.233227 (E_RNA) where: Base-Base interactions energy: -479.686 where: short stacking energy: -183.277 Base-Backbone interact. energy: 0.305 local terms energy: -207.852689 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -55.663 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -676.757477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.757477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.440120 (E_RNA) where: Base-Base interactions energy: -480.447 where: short stacking energy: -176.560 Base-Backbone interact. energy: -0.581 local terms energy: -196.412108 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -40.989 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -631.816220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.816220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.296149 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -183.013 Base-Backbone interact. energy: -1.568 local terms energy: -187.865091 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.480 (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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -617.557089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.557089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.926856 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.839 local terms energy: -189.924937 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -48.113 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -612.364544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.364544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.415352 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.372 local terms energy: -192.403875 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -48.787 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -537.904897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.958484 (E_RNA) where: Base-Base interactions energy: -377.631 where: short stacking energy: -150.102 Base-Backbone interact. energy: -2.174 local terms energy: -159.153671 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -34.607 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -522.573925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.573925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.954329 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.202 local terms energy: -158.586456 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -38.420 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -535.573647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.573647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.811090 (E_RNA) where: Base-Base interactions energy: -375.520 where: short stacking energy: -144.513 Base-Backbone interact. energy: -1.815 local terms energy: -159.475831 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -38.272 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -711.654113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.654113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.546686 (E_RNA) where: Base-Base interactions energy: -491.266 where: short stacking energy: -197.872 Base-Backbone interact. energy: 0.392 local terms energy: -221.672875 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -60.263 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -699.019421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.019421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.850766 (E_RNA) where: Base-Base interactions energy: -492.727 where: short stacking energy: -182.234 Base-Backbone interact. energy: 1.819 local terms energy: -208.943463 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -54.953 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: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -689.276822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.276822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.433706 (E_RNA) where: Base-Base interactions energy: -485.485 where: short stacking energy: -182.042 Base-Backbone interact. energy: 0.229 local terms energy: -205.177387 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -52.155 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -646.104870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.104870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.477151 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -156.064 Base-Backbone interact. energy: -1.182 local terms energy: -200.147699 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -41.557 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: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -640.261585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.261585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.111648 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -172.458 Base-Backbone interact. energy: -1.230 local terms energy: -202.179382 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -53.387 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: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -620.396596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.396596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.221703 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.306 local terms energy: -189.179229 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.825 (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: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -584.833496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799962 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -157.272 Base-Backbone interact. energy: 0.634 local terms energy: -179.685992 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -40.905 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -540.742258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.042521 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -149.927 Base-Backbone interact. energy: -1.482 local terms energy: -166.866075 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -41.863 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -521.244680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098571 (E_RNA) where: Base-Base interactions energy: -356.906 where: short stacking energy: -131.730 Base-Backbone interact. energy: 0.583 local terms energy: -165.775932 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -43.523 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -546.851615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.851615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205966 (E_RNA) where: Base-Base interactions energy: -387.188 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.628 local terms energy: -159.390176 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -48.890 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -705.718561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.718561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.608338 (E_RNA) where: Base-Base interactions energy: -481.960 where: short stacking energy: -183.131 Base-Backbone interact. energy: -0.352 local terms energy: -224.295979 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -58.540 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -701.595573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.595573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.270326 (E_RNA) where: Base-Base interactions energy: -490.332 where: short stacking energy: -185.063 Base-Backbone interact. energy: -1.076 local terms energy: -210.862233 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -59.423 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -697.055271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.055271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.061355 (E_RNA) where: Base-Base interactions energy: -484.675 where: short stacking energy: -185.528 Base-Backbone interact. energy: -1.712 local terms energy: -211.673849 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -55.460 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -668.868161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.868161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.502312 (E_RNA) where: Base-Base interactions energy: -458.155 where: short stacking energy: -171.016 Base-Backbone interact. energy: -2.094 local terms energy: -209.253885 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -61.202 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -627.639921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.639921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.281731 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.730 local terms energy: -190.021482 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -40.963 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -640.891041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.891041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.343452 (E_RNA) where: Base-Base interactions energy: -453.751 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.269 local terms energy: -187.323042 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -56.293 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -600.726453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842340 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.617 local terms energy: -189.091140 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.110 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: 143 Temperature: 1.250000 Total energy: -549.911397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.911397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982139 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.026 local terms energy: -180.844141 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -47.016 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -514.963349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.963349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.441903 (E_RNA) where: Base-Base interactions energy: -353.407 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.436 local terms energy: -162.599068 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -31.588 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: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -558.548806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.548806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396912 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.746 local terms energy: -158.569764 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -718.060503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.060503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.041036 (E_RNA) where: Base-Base interactions energy: -502.611 where: short stacking energy: -186.034 Base-Backbone interact. energy: 0.991 local terms energy: -217.421032 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -57.798 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -706.401498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.401498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.745935 (E_RNA) where: Base-Base interactions energy: -484.991 where: short stacking energy: -190.499 Base-Backbone interact. energy: -0.015 local terms energy: -221.740616 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -52.375 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -702.850585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.850585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.730174 (E_RNA) where: Base-Base interactions energy: -492.897 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.841 local terms energy: -209.993091 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -55.293 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -663.025098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.025098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.475798 (E_RNA) where: Base-Base interactions energy: -463.668 where: short stacking energy: -184.870 Base-Backbone interact. energy: -2.304 local terms energy: -199.504565 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -59.123 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -644.108387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.108387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.493316 (E_RNA) where: Base-Base interactions energy: -449.401 where: short stacking energy: -161.942 Base-Backbone interact. energy: -2.160 local terms energy: -193.932472 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -49.050 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: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -635.881980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.881980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.093325 (E_RNA) where: Base-Base interactions energy: -450.848 where: short stacking energy: -164.849 Base-Backbone interact. energy: 0.841 local terms energy: -187.086914 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -44.855 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -572.396055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732154 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.469 local terms energy: -176.618289 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.150 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -573.080750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.080750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915294 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.553 local terms energy: -177.289796 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.835 (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: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -551.950342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472183 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -144.614 Base-Backbone interact. energy: -1.395 local terms energy: -156.635136 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 1.522 (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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -501.916918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.916918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.776750 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.591 local terms energy: -161.870798 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -31.930 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: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -716.761004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.761004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.437140 (E_RNA) where: Base-Base interactions energy: -488.273 where: short stacking energy: -191.387 Base-Backbone interact. energy: -0.772 local terms energy: -228.392331 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -57.931 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: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -691.901738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.901738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.167032 (E_RNA) where: Base-Base interactions energy: -494.062 where: short stacking energy: -185.008 Base-Backbone interact. energy: 0.159 local terms energy: -199.264197 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -54.677 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -696.342015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.342015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.829975 (E_RNA) where: Base-Base interactions energy: -486.040 where: short stacking energy: -167.530 Base-Backbone interact. energy: 5.169 local terms energy: -216.958520 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -49.044 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -692.317124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.317124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.084785 (E_RNA) where: Base-Base interactions energy: -493.598 where: short stacking energy: -178.022 Base-Backbone interact. energy: -1.624 local terms energy: -197.862824 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -52.291 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -640.324610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.324610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.781118 (E_RNA) where: Base-Base interactions energy: -451.251 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.598 local terms energy: -188.931731 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.457 (S_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: 145 Temperature: 1.150000 Total energy: -609.214813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.214813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.628597 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.444 local terms energy: -192.150047 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.086 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -592.408139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978372 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -160.117 Base-Backbone interact. energy: 0.449 local terms energy: -180.460260 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -44.396 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -554.173881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303319 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.117 local terms energy: -174.452042 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -547.618380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292630 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -149.120 Base-Backbone interact. energy: 2.202 local terms energy: -161.308907 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -35.038 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -511.523695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.523695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.498180 (E_RNA) where: Base-Base interactions energy: -346.161 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.360 local terms energy: -165.977758 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -44.175 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -729.289958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.289958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.402378 (E_RNA) where: Base-Base interactions energy: -511.873 where: short stacking energy: -186.129 Base-Backbone interact. energy: -1.802 local terms energy: -216.726751 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -57.408 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: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -687.603503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.603503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.619816 (E_RNA) where: Base-Base interactions energy: -485.591 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.967 local terms energy: -202.061339 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -52.823 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -689.092054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.092054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.406532 (E_RNA) where: Base-Base interactions energy: -480.350 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.594 local terms energy: -208.462192 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -52.556 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: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -659.038029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.038029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.422898 (E_RNA) where: Base-Base interactions energy: -461.088 where: short stacking energy: -171.767 Base-Backbone interact. energy: 0.426 local terms energy: -199.761422 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -46.955 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -616.446559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.983969 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.155 local terms energy: -196.387481 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -41.561 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -634.989442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.989442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.400830 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.390 local terms energy: -201.529287 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -44.897 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -631.606917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.606917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.158320 (E_RNA) where: Base-Base interactions energy: -452.193 where: short stacking energy: -177.867 Base-Backbone interact. energy: -1.425 local terms energy: -179.539932 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. 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: -554.806615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306641 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.716 local terms energy: -163.835035 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -38.098 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: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -532.390606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.390606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376792 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -131.577 Base-Backbone interact. energy: 0.458 local terms energy: -177.137606 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -512.639698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.639698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.842636 (E_RNA) where: Base-Base interactions energy: -343.226 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.594 local terms energy: -173.023086 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -30.993 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -720.765070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.765070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.246758 (E_RNA) where: Base-Base interactions energy: -493.390 where: short stacking energy: -184.513 Base-Backbone interact. energy: 0.338 local terms energy: -229.194289 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 1.482 (S_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: 147 Temperature: 0.950000 Total energy: -700.247850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.247850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.679606 (E_RNA) where: Base-Base interactions energy: -509.378 where: short stacking energy: -185.590 Base-Backbone interact. energy: 2.722 local terms energy: -195.023763 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 1.432 (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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -686.943564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.943564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.474281 (E_RNA) where: Base-Base interactions energy: -469.856 where: short stacking energy: -185.799 Base-Backbone interact. energy: -2.629 local terms energy: -215.989573 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -57.619 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -650.875671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.875671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.988770 (E_RNA) where: Base-Base interactions energy: -458.356 where: short stacking energy: -174.596 Base-Backbone interact. energy: -1.527 local terms energy: -193.105512 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 2.113 (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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -618.339963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.339963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.981695 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -158.938 Base-Backbone interact. energy: -1.056 local terms energy: -199.662320 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -619.572332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.572332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.782197 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -161.894 Base-Backbone interact. energy: -1.072 local terms energy: -177.253620 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -42.826 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -584.598289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596438 (E_RNA) where: Base-Base interactions energy: -400.853 where: short stacking energy: -159.139 Base-Backbone interact. energy: -1.166 local terms energy: -183.578300 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -43.621 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -570.845604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608689 (E_RNA) where: Base-Base interactions energy: -384.655 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.374 local terms energy: -186.579099 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -38.725 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -528.761301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.761301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306452 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.186 local terms energy: -155.244459 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -40.288 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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -538.803570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.803570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.788143 (E_RNA) where: Base-Base interactions energy: -380.313 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.259 local terms energy: -159.215716 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -42.714 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -735.414898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.414898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.711215 (E_RNA) where: Base-Base interactions energy: -507.738 where: short stacking energy: -186.717 Base-Backbone interact. energy: -1.252 local terms energy: -227.721601 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -54.903 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -680.441288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.441288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.002397 (E_RNA) where: Base-Base interactions energy: -472.864 where: short stacking energy: -179.090 Base-Backbone interact. energy: -1.180 local terms energy: -206.958240 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -51.331 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: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -651.070624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.070624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.619530 (E_RNA) where: Base-Base interactions energy: -453.017 where: short stacking energy: -185.380 Base-Backbone interact. energy: -0.718 local terms energy: -197.884756 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -54.897 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -662.551801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.551801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.364090 (E_RNA) where: Base-Base interactions energy: -456.865 where: short stacking energy: -172.788 Base-Backbone interact. energy: -1.295 local terms energy: -205.204068 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -48.734 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -646.975315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.975315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.417157 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -169.395 Base-Backbone interact. energy: 6.386 local terms energy: -214.359212 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 1.442 (S_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: 148 Temperature: 1.150000 Total energy: -591.983250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.983250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403720 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -165.267 Base-Backbone interact. energy: 1.162 local terms energy: -169.553615 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.420 (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: 148 Temperature: 1.200000 Total energy: -624.835368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.835368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.166504 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -166.614 Base-Backbone interact. energy: 8.174 local terms energy: -199.129356 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 1.331 (S_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: 148 Temperature: 1.250000 Total energy: -565.986652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.986652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497905 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -142.769 Base-Backbone interact. energy: 1.643 local terms energy: -181.524606 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -38.954 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: 148 Temperature: 1.300000 Total energy: -535.419373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.419373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808695 (E_RNA) where: Base-Base interactions energy: -361.874 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.990 local terms energy: -172.945111 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.217 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -550.167672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652470 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -138.307 Base-Backbone interact. energy: -1.189 local terms energy: -169.728825 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -43.076 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -725.168520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.168520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.415686 (E_RNA) where: Base-Base interactions energy: -504.122 where: short stacking energy: -187.337 Base-Backbone interact. energy: -1.663 local terms energy: -220.630584 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -55.557 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -705.953081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.953081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.776633 (E_RNA) where: Base-Base interactions energy: -496.222 where: short stacking energy: -190.993 Base-Backbone interact. energy: -0.078 local terms energy: -210.476807 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -649.608178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.608178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.356118 (E_RNA) where: Base-Base interactions energy: -458.467 where: short stacking energy: -169.200 Base-Backbone interact. energy: 0.561 local terms energy: -192.449955 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -45.939 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -662.479344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.479344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.849915 (E_RNA) where: Base-Base interactions energy: -460.316 where: short stacking energy: -172.430 Base-Backbone interact. energy: -1.283 local terms energy: -201.250503 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -50.475 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -642.810648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.810648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.023037 (E_RNA) where: Base-Base interactions energy: -451.568 where: short stacking energy: -169.509 Base-Backbone interact. energy: -2.098 local terms energy: -189.357024 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -622.636452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.636452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.194446 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -167.111 Base-Backbone interact. energy: -1.444 local terms energy: -196.548365 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -562.960009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.960009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.468880 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -158.785 Base-Backbone interact. energy: 1.156 local terms energy: -178.248546 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -38.804 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -585.401057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593737 (E_RNA) where: Base-Base interactions energy: -414.546 where: short stacking energy: -153.719 Base-Backbone interact. energy: 0.456 local terms energy: -171.504091 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.193 (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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -546.241535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140846 (E_RNA) where: Base-Base interactions energy: -372.204 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.454 local terms energy: -174.482889 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -42.089 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -559.058444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746385 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -142.452 Base-Backbone interact. energy: 0.756 local terms energy: -179.243940 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -46.279 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -725.170638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.170638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.985562 (E_RNA) where: Base-Base interactions energy: -512.443 where: short stacking energy: -184.750 Base-Backbone interact. energy: 1.762 local terms energy: -215.305025 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -54.364 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -690.241442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.241442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.959123 (E_RNA) where: Base-Base interactions energy: -481.835 where: short stacking energy: -183.610 Base-Backbone interact. energy: -1.118 local terms energy: -209.006658 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -55.353 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: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -682.188699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.188699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.303488 (E_RNA) where: Base-Base interactions energy: -473.594 where: short stacking energy: -175.616 Base-Backbone interact. energy: -2.107 local terms energy: -206.602531 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.115 (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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -664.857481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.857481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.405737 (E_RNA) where: Base-Base interactions energy: -474.359 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.510 local terms energy: -190.536840 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -642.253558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.253558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.224344 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -167.279 Base-Backbone interact. energy: -1.013 local terms energy: -195.479260 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -52.799 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -628.542638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.542638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.142357 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -164.497 Base-Backbone interact. energy: -1.311 local terms energy: -191.912199 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -44.500 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -594.685706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347298 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.535 local terms energy: -190.181949 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -51.108 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: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -564.865474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.865474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597006 (E_RNA) where: Base-Base interactions energy: -377.958 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.045 local terms energy: -187.593668 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -40.257 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -547.337402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.337402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.433954 (E_RNA) where: Base-Base interactions energy: -376.337 where: short stacking energy: -143.704 Base-Backbone interact. energy: 1.274 local terms energy: -173.370409 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -42.049 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -512.435630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.706763 (E_RNA) where: Base-Base interactions energy: -346.050 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.110 local terms energy: -166.547199 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.271 (S_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: 151 Temperature: 0.900000 Total energy: -727.657678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.657678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.380430 (E_RNA) where: Base-Base interactions energy: -501.252 where: short stacking energy: -188.777 Base-Backbone interact. energy: 0.354 local terms energy: -227.482620 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -691.259977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.259977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.758430 (E_RNA) where: Base-Base interactions energy: -471.573 where: short stacking energy: -179.237 Base-Backbone interact. energy: -0.049 local terms energy: -220.136351 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -57.156 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -685.997665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.997665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.968735 (E_RNA) where: Base-Base interactions energy: -482.493 where: short stacking energy: -182.057 Base-Backbone interact. energy: -1.738 local terms energy: -202.738126 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -53.590 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: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -653.535072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.535072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.103066 (E_RNA) where: Base-Base interactions energy: -451.590 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.930 local terms energy: -202.583240 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -55.591 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -663.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.550689 (E_RNA) where: Base-Base interactions energy: -467.054 where: short stacking energy: -171.795 Base-Backbone interact. energy: -1.924 local terms energy: -194.572702 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -53.588 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -641.133444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.133444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.286428 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.750 local terms energy: -195.600023 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.153 (S_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: 151 Temperature: 1.200000 Total energy: -591.966249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.142875 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -150.373 Base-Backbone interact. energy: -2.550 local terms energy: -191.088291 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -49.904 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -555.419133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862030 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.969 local terms energy: -167.587660 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -41.555 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: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -549.056163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829034 (E_RNA) where: Base-Base interactions energy: -384.205 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.981 local terms energy: -165.642598 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 1.773 (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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -532.216898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.216898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.502275 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -137.588 Base-Backbone interact. energy: 0.195 local terms energy: -153.440643 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.285 (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: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -713.797824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.797824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.936466 (E_RNA) where: Base-Base interactions energy: -493.416 where: short stacking energy: -185.321 Base-Backbone interact. energy: -1.401 local terms energy: -220.118698 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -54.865 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -684.798971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.798971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.360270 (E_RNA) where: Base-Base interactions energy: -473.113 where: short stacking energy: -177.251 Base-Backbone interact. energy: -0.573 local terms energy: -211.674274 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -53.802 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -672.672276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.672276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.210901 (E_RNA) where: Base-Base interactions energy: -469.862 where: short stacking energy: -170.941 Base-Backbone interact. energy: 0.691 local terms energy: -204.039976 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -52.526 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -671.008980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.008980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.607168 (E_RNA) where: Base-Base interactions energy: -469.923 where: short stacking energy: -176.501 Base-Backbone interact. energy: 2.791 local terms energy: -204.474904 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -58.964 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -634.552788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.552788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.737268 (E_RNA) where: Base-Base interactions energy: -451.845 where: short stacking energy: -174.532 Base-Backbone interact. energy: 0.025 local terms energy: -182.916549 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.184 (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: 152 Temperature: 1.150000 Total energy: -658.474816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.474816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.928978 (E_RNA) where: Base-Base interactions energy: -450.831 where: short stacking energy: -167.388 Base-Backbone interact. energy: -3.121 local terms energy: -204.977095 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -52.764 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -601.731019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019113 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.685 local terms energy: -185.526813 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -555.841416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839948 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -145.491 Base-Backbone interact. energy: 0.342 local terms energy: -168.887806 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -35.391 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -602.915790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.602806 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.935 local terms energy: -190.267895 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -52.313 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -532.266241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.266241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.585158 (E_RNA) where: Base-Base interactions energy: -381.090 where: short stacking energy: -147.653 Base-Backbone interact. energy: 2.830 local terms energy: -155.325063 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 1.319 (S_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: 153 Temperature: 0.900000 Total energy: -728.869205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.869205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.290945 (E_RNA) where: Base-Base interactions energy: -508.316 where: short stacking energy: -191.126 Base-Backbone interact. energy: -1.422 local terms energy: -220.552824 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -56.830 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -707.025628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.025628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.188666 (E_RNA) where: Base-Base interactions energy: -499.250 where: short stacking energy: -185.126 Base-Backbone interact. energy: -2.037 local terms energy: -206.901194 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 1.163 (S_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: 153 Temperature: 1.000000 Total energy: -694.776016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.776016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.533499 (E_RNA) where: Base-Base interactions energy: -502.003 where: short stacking energy: -192.175 Base-Backbone interact. energy: 0.152 local terms energy: -193.682280 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -53.721 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -704.530556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.530556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.876374 (E_RNA) where: Base-Base interactions energy: -494.065 where: short stacking energy: -183.581 Base-Backbone interact. energy: -2.122 local terms energy: -209.688865 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -54.665 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -642.183865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.183865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.835819 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.814 local terms energy: -211.434915 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -56.943 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: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -654.107597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.107597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.465594 (E_RNA) where: Base-Base interactions energy: -452.289 where: short stacking energy: -181.420 Base-Backbone interact. energy: 1.384 local terms energy: -203.560135 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -51.729 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -593.750147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.750147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051879 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.909 local terms energy: -177.205232 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -39.046 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: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -599.066529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.405112 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.437 local terms energy: -160.899705 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.339 (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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -558.751950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.751950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738817 (E_RNA) where: Base-Base interactions energy: -370.833 where: short stacking energy: -138.061 Base-Backbone interact. energy: 2.656 local terms energy: -191.561966 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -42.831 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: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -506.216001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.216001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.534586 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.226 local terms energy: -141.971331 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -30.494 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -736.204213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.204213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.640645 (E_RNA) where: Base-Base interactions energy: -513.587 where: short stacking energy: -196.424 Base-Backbone interact. energy: -1.786 local terms energy: -222.267378 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 1.436 (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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -717.083228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.083228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.817719 (E_RNA) where: Base-Base interactions energy: -487.641 where: short stacking energy: -176.837 Base-Backbone interact. energy: 1.981 local terms energy: -232.158594 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -59.868 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -707.678073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.678073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.992185 (E_RNA) where: Base-Base interactions energy: -500.700 where: short stacking energy: -182.270 Base-Backbone interact. energy: -1.363 local terms energy: -206.929090 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -58.835 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -652.264773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.264773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.245186 (E_RNA) where: Base-Base interactions energy: -469.996 where: short stacking energy: -167.877 Base-Backbone interact. energy: 6.411 local terms energy: -189.660825 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -46.613 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -663.257570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.257570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.867913 (E_RNA) where: Base-Base interactions energy: -465.576 where: short stacking energy: -175.679 Base-Backbone interact. energy: -1.138 local terms energy: -197.154453 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -49.548 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -633.889943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.889943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.048739 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -151.508 Base-Backbone interact. energy: -1.421 local terms energy: -199.104273 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -41.781 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -588.677100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125444 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -150.381 Base-Backbone interact. energy: 1.645 local terms energy: -186.253017 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -46.187 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -574.419765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804574 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -151.141 Base-Backbone interact. energy: -2.131 local terms energy: -164.262745 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.237 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -519.088965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.088965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.378413 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.107 local terms energy: -152.986578 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -29.329 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -527.820586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.820586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.365772 (E_RNA) where: Base-Base interactions energy: -364.780 where: short stacking energy: -140.010 Base-Backbone interact. energy: 1.734 local terms energy: -165.319333 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -39.635 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -734.568861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.568861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.900424 (E_RNA) where: Base-Base interactions energy: -520.328 where: short stacking energy: -201.015 Base-Backbone interact. energy: 0.323 local terms energy: -214.895337 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -56.618 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -707.017111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.017111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.120901 (E_RNA) where: Base-Base interactions energy: -492.510 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.825 local terms energy: -213.786051 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.104 (S_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: 155 Temperature: 1.000000 Total energy: -702.086055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.086055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.631824 (E_RNA) where: Base-Base interactions energy: -493.252 where: short stacking energy: -183.352 Base-Backbone interact. energy: 0.965 local terms energy: -210.344822 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -55.284 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -676.907466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.907466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.480788 (E_RNA) where: Base-Base interactions energy: -472.934 where: short stacking energy: -188.339 Base-Backbone interact. energy: -0.687 local terms energy: -203.859970 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -53.330 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -648.427501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.427501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.717574 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -175.124 Base-Backbone interact. energy: -1.472 local terms energy: -203.973078 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -52.958 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -637.276468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.276468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.653450 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -168.204 Base-Backbone interact. energy: 1.166 local terms energy: -196.517862 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.377 (S_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: 155 Temperature: 1.200000 Total energy: -595.426745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.426745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353368 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -156.471 Base-Backbone interact. energy: -1.189 local terms energy: -174.070711 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.927 (S_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: 155 Temperature: 1.250000 Total energy: -551.885981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.885981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990690 (E_RNA) where: Base-Base interactions energy: -372.588 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.060 local terms energy: -180.343232 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -36.817 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -523.278571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.037528 (E_RNA) where: Base-Base interactions energy: -363.687 where: short stacking energy: -136.078 Base-Backbone interact. energy: 0.393 local terms energy: -160.744117 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -33.263 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -549.192520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106429 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -141.335 Base-Backbone interact. energy: -1.524 local terms energy: -165.616340 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -25.446 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -711.443672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.443672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.797025 (E_RNA) where: Base-Base interactions energy: -490.903 where: short stacking energy: -179.334 Base-Backbone interact. energy: -0.642 local terms energy: -220.252206 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -52.946 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -696.761865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.761865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.336855 (E_RNA) where: Base-Base interactions energy: -497.858 where: short stacking energy: -184.623 Base-Backbone interact. energy: -1.241 local terms energy: -198.238256 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -53.246 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: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -702.623663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.623663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.445516 (E_RNA) where: Base-Base interactions energy: -480.679 where: short stacking energy: -169.072 Base-Backbone interact. energy: -1.061 local terms energy: -221.705592 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -58.089 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -658.712645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.712645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.065305 (E_RNA) where: Base-Base interactions energy: -468.814 where: short stacking energy: -184.461 Base-Backbone interact. energy: 0.844 local terms energy: -192.095897 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -57.333 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -638.423899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.423899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.859087 (E_RNA) where: Base-Base interactions energy: -450.279 where: short stacking energy: -159.729 Base-Backbone interact. energy: -1.483 local terms energy: -187.097357 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -53.652 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: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -631.149363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.149363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.751048 (E_RNA) where: Base-Base interactions energy: -452.654 where: short stacking energy: -179.113 Base-Backbone interact. energy: 1.641 local terms energy: -180.738341 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -50.936 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -588.740694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095689 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -158.847 Base-Backbone interact. energy: 1.061 local terms energy: -182.872423 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -47.025 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -549.877383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611150 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.301 local terms energy: -170.878733 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -36.673 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -576.005623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.005623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205626 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.237 local terms energy: -164.499534 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -42.211 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -548.424103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.981989 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.297 local terms energy: -158.665970 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 1.558 (S_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: 157 Temperature: 0.900000 Total energy: -702.096712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.096712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.556245 (E_RNA) where: Base-Base interactions energy: -476.252 where: short stacking energy: -189.784 Base-Backbone interact. energy: -1.425 local terms energy: -225.879056 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -54.307 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -723.707527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.707527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.230654 (E_RNA) where: Base-Base interactions energy: -504.924 where: short stacking energy: -191.185 Base-Backbone interact. energy: 3.453 local terms energy: -222.758983 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -59.523 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: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -685.991056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.991056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.213655 (E_RNA) where: Base-Base interactions energy: -495.489 where: short stacking energy: -185.186 Base-Backbone interact. energy: -2.049 local terms energy: -189.675552 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 1.223 (S_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: 157 Temperature: 1.050000 Total energy: -653.373992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.373992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.566279 (E_RNA) where: Base-Base interactions energy: -463.665 where: short stacking energy: -185.188 Base-Backbone interact. energy: 0.654 local terms energy: -193.555004 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.359 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -653.655043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.655043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.793097 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.807 local terms energy: -209.619472 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 1.138 (S_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: 157 Temperature: 1.150000 Total energy: -619.141085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.141085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.124693 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -169.635 Base-Backbone interact. energy: 0.324 local terms energy: -179.926610 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -45.240 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -584.062775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375523 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.966 local terms energy: -146.819803 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -41.722 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -591.446024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723865 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -143.428 Base-Backbone interact. energy: 1.031 local terms energy: -189.750758 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -45.601 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -548.468400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.504224 (E_RNA) where: Base-Base interactions energy: -367.804 where: short stacking energy: -146.015 Base-Backbone interact. energy: -1.329 local terms energy: -180.371207 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -43.781 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -559.317409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288994 (E_RNA) where: Base-Base interactions energy: -389.155 where: short stacking energy: -142.163 Base-Backbone interact. energy: 0.404 local terms energy: -172.537677 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 1.972 (S_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: -695.152658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.152658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.481873 (E_RNA) where: Base-Base interactions energy: -479.694 where: short stacking energy: -183.129 Base-Backbone interact. energy: -0.316 local terms energy: -216.471300 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -50.518 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -718.927997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.927997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.570694 (E_RNA) where: Base-Base interactions energy: -495.120 where: short stacking energy: -194.672 Base-Backbone interact. energy: -1.323 local terms energy: -223.127432 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -58.898 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -683.185046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.185046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.163031 (E_RNA) where: Base-Base interactions energy: -460.711 where: short stacking energy: -185.547 Base-Backbone interact. energy: -2.256 local terms energy: -221.195695 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -56.421 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -682.363273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.363273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.857524 (E_RNA) where: Base-Base interactions energy: -487.739 where: short stacking energy: -184.694 Base-Backbone interact. energy: -1.769 local terms energy: -193.349406 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -51.773 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -640.981667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.981667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.636834 (E_RNA) where: Base-Base interactions energy: -451.689 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.992 local terms energy: -188.955863 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -46.015 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -614.126842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.550741 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.866 local terms energy: -205.199673 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -53.588 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -623.359221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.359221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.974918 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.754 local terms energy: -193.713521 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -53.267 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -618.349894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.349894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.212114 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -164.778 Base-Backbone interact. energy: -1.454 local terms energy: -184.146687 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -48.138 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -550.121872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317280 (E_RNA) where: Base-Base interactions energy: -375.453 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.834 local terms energy: -176.030790 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -38.724 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: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -559.185726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908632 (E_RNA) where: Base-Base interactions energy: -387.558 where: short stacking energy: -153.960 Base-Backbone interact. energy: 0.879 local terms energy: -173.230170 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.723 (S_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: -709.979289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.979289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.099320 (E_RNA) where: Base-Base interactions energy: -493.345 where: short stacking energy: -188.833 Base-Backbone interact. energy: -0.489 local terms energy: -217.265187 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -724.943680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.943680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.848191 (E_RNA) where: Base-Base interactions energy: -507.052 where: short stacking energy: -187.958 Base-Backbone interact. energy: -1.685 local terms energy: -217.110891 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -58.653 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: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -685.857281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.857281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.804128 (E_RNA) where: Base-Base interactions energy: -480.392 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.878 local terms energy: -205.533701 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -54.538 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: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -690.059820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.059820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.304492 (E_RNA) where: Base-Base interactions energy: -478.366 where: short stacking energy: -177.677 Base-Backbone interact. energy: -1.194 local terms energy: -210.744500 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -56.124 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -632.856226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.856226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.249398 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -166.438 Base-Backbone interact. energy: 0.951 local terms energy: -193.881216 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -46.521 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -620.358689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.358689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.313261 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.981 local terms energy: -198.888586 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -44.480 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -625.580754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.580754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.900000 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -159.970 Base-Backbone interact. energy: -1.126 local terms energy: -197.297886 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 1.319 (S_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: 159 Temperature: 1.250000 Total energy: -579.403693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482419 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -151.776 Base-Backbone interact. energy: 1.417 local terms energy: -168.558350 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -43.625 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -534.286725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.286725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.700648 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.935 local terms energy: -162.073559 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -31.776 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -507.161080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.996964 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.503 local terms energy: -168.888238 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -721.564782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.564782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.283507 (E_RNA) where: Base-Base interactions energy: -498.568 where: short stacking energy: -191.095 Base-Backbone interact. energy: -0.407 local terms energy: -223.308907 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -60.090 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: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -700.807348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.807348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.527812 (E_RNA) where: Base-Base interactions energy: -488.290 where: short stacking energy: -183.028 Base-Backbone interact. energy: -0.482 local terms energy: -212.756020 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -55.072 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -691.292982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.292982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.437012 (E_RNA) where: Base-Base interactions energy: -484.439 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.264 local terms energy: -207.734097 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -57.567 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: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -666.795629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.795629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.661222 (E_RNA) where: Base-Base interactions energy: -472.525 where: short stacking energy: -167.848 Base-Backbone interact. energy: 2.457 local terms energy: -198.592992 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -50.727 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -656.986668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.986668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.425117 (E_RNA) where: Base-Base interactions energy: -462.537 where: short stacking energy: -173.166 Base-Backbone interact. energy: -2.405 local terms energy: -192.482715 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -51.891 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -643.664254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.664254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.382168 (E_RNA) where: Base-Base interactions energy: -447.872 where: short stacking energy: -169.516 Base-Backbone interact. energy: -1.015 local terms energy: -196.496104 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -54.892 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -572.692128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860203 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -133.627 Base-Backbone interact. energy: 0.780 local terms energy: -167.847297 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -31.905 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -587.991027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003704 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -148.465 Base-Backbone interact. energy: 4.526 local terms energy: -191.074486 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -46.800 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -553.347096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.347096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.903059 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -154.843 Base-Backbone interact. energy: -1.262 local terms energy: -167.088892 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -41.098 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -544.322172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.322172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636006 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.414 local terms energy: -169.827891 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -46.697 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -724.147637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.147637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.307074 (E_RNA) where: Base-Base interactions energy: -506.243 where: short stacking energy: -178.448 Base-Backbone interact. energy: -0.707 local terms energy: -218.357023 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -54.751 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -706.954761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.954761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.796526 (E_RNA) where: Base-Base interactions energy: -481.620 where: short stacking energy: -182.498 Base-Backbone interact. energy: -1.466 local terms energy: -224.710312 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -65.672 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -696.728169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.728169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.959009 (E_RNA) where: Base-Base interactions energy: -485.694 where: short stacking energy: -173.464 Base-Backbone interact. energy: -1.836 local terms energy: -209.428569 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -681.813291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.813291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.049976 (E_RNA) where: Base-Base interactions energy: -478.883 where: short stacking energy: -180.704 Base-Backbone interact. energy: -0.012 local terms energy: -203.154778 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -656.804404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.804404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.966182 (E_RNA) where: Base-Base interactions energy: -460.248 where: short stacking energy: -184.573 Base-Backbone interact. energy: 0.431 local terms energy: -198.149682 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -59.727 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -631.051854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.051854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.501895 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -164.998 Base-Backbone interact. energy: -1.184 local terms energy: -198.220859 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -54.168 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -590.902249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.902249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291663 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -149.884 Base-Backbone interact. energy: -1.464 local terms energy: -166.757785 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.574 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -586.162869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434547 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -163.915 Base-Backbone interact. energy: 1.225 local terms energy: -183.936488 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -49.809 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: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -538.623054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.976191 (E_RNA) where: Base-Base interactions energy: -371.340 where: short stacking energy: -150.309 Base-Backbone interact. energy: 1.529 local terms energy: -170.165238 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -33.840 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -531.961168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.961168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.111441 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -142.173 Base-Backbone interact. energy: -1.190 local terms energy: -152.461844 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -35.269 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: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -712.947399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.947399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.038962 (E_RNA) where: Base-Base interactions energy: -489.385 where: short stacking energy: -183.999 Base-Backbone interact. energy: -1.908 local terms energy: -222.745640 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -58.931 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -702.052134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.052134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.433596 (E_RNA) where: Base-Base interactions energy: -488.922 where: short stacking energy: -180.145 Base-Backbone interact. energy: -0.964 local terms energy: -212.547608 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.381 (S_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: 162 Temperature: 1.000000 Total energy: -710.904598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.904598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.406379 (E_RNA) where: Base-Base interactions energy: -503.875 where: short stacking energy: -183.863 Base-Backbone interact. energy: 1.310 local terms energy: -208.841461 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -56.290 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -672.408217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.408217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.864950 (E_RNA) where: Base-Base interactions energy: -472.698 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.323 local terms energy: -199.843592 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.457 (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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -641.053324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.053324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.595399 (E_RNA) where: Base-Base interactions energy: -442.144 where: short stacking energy: -168.519 Base-Backbone interact. energy: -2.479 local terms energy: -196.972349 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -52.017 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -610.186235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.186235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.515643 (E_RNA) where: Base-Base interactions energy: -424.219 where: short stacking energy: -163.809 Base-Backbone interact. energy: 0.278 local terms energy: -186.574121 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -607.018419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970169 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -152.327 Base-Backbone interact. energy: -1.095 local terms energy: -184.220258 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.792 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -580.771291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121559 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -143.081 Base-Backbone interact. energy: -1.511 local terms energy: -157.389230 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 1.350 (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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -545.691561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.691561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.325993 (E_RNA) where: Base-Base interactions energy: -364.538 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.144 local terms energy: -181.643735 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -35.380 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -517.504901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.846388 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -138.207 Base-Backbone interact. energy: -1.404 local terms energy: -162.121712 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -33.836 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -699.534489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.534489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.168351 (E_RNA) where: Base-Base interactions energy: -478.503 where: short stacking energy: -184.272 Base-Backbone interact. energy: 3.379 local terms energy: -225.044605 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -53.463 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -707.485885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.485885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.858468 (E_RNA) where: Base-Base interactions energy: -498.612 where: short stacking energy: -183.204 Base-Backbone interact. energy: 3.197 local terms energy: -212.442668 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -54.897 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -678.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.440784 (E_RNA) where: Base-Base interactions energy: -472.985 where: short stacking energy: -166.756 Base-Backbone interact. energy: -1.530 local terms energy: -204.925881 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -51.162 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -670.330391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.330391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.852333 (E_RNA) where: Base-Base interactions energy: -467.689 where: short stacking energy: -174.929 Base-Backbone interact. energy: 0.838 local terms energy: -204.001105 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -52.324 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -650.259320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.259320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.074758 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -160.572 Base-Backbone interact. energy: 2.773 local terms energy: -210.118354 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -49.490 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -611.784691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.784691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337622 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -154.225 Base-Backbone interact. energy: -1.163 local terms energy: -186.792733 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -43.870 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -598.945207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.945207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495802 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -154.314 Base-Backbone interact. energy: 1.990 local terms energy: -189.080808 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -49.085 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -597.528835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622183 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -144.067 Base-Backbone interact. energy: -1.779 local terms energy: -183.020120 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -47.934 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: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -552.898231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848302 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.872 local terms energy: -182.892377 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -41.692 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -518.248603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299680 (E_RNA) where: Base-Base interactions energy: -364.434 where: short stacking energy: -129.754 Base-Backbone interact. energy: 4.750 local terms energy: -159.615669 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -33.413 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -727.232214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.232214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.038493 (E_RNA) where: Base-Base interactions energy: -515.824 where: short stacking energy: -194.664 Base-Backbone interact. energy: -2.082 local terms energy: -210.131876 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -54.553 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: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -692.027581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.027581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.586110 (E_RNA) where: Base-Base interactions energy: -480.716 where: short stacking energy: -180.079 Base-Backbone interact. energy: -1.401 local terms energy: -210.469492 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -52.582 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: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -694.718588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.718588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.489434 (E_RNA) where: Base-Base interactions energy: -481.862 where: short stacking energy: -178.471 Base-Backbone interact. energy: -1.495 local terms energy: -212.132847 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -57.707 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -671.506521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.506521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.394801 (E_RNA) where: Base-Base interactions energy: -474.147 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.700 local terms energy: -197.547339 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -49.416 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -647.048796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.048796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.671635 (E_RNA) where: Base-Base interactions energy: -453.199 where: short stacking energy: -170.796 Base-Backbone interact. energy: 0.727 local terms energy: -195.200318 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -56.126 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -595.399568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.595800 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.616 local terms energy: -181.146587 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -38.577 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -592.014347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.014347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762354 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -152.408 Base-Backbone interact. energy: 2.319 local terms energy: -190.647287 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -36.624 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -578.986969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612829 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -150.490 Base-Backbone interact. energy: -1.624 local terms energy: -160.524888 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -40.370 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: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -536.661930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.661930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516171 (E_RNA) where: Base-Base interactions energy: -371.399 where: short stacking energy: -129.060 Base-Backbone interact. energy: -0.502 local terms energy: -166.615636 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 1.854 (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: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -534.890267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801200 (E_RNA) where: Base-Base interactions energy: -363.128 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.415 local terms energy: -172.257679 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.857 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -722.761927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.761927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.359014 (E_RNA) where: Base-Base interactions energy: -505.239 where: short stacking energy: -192.134 Base-Backbone interact. energy: -1.409 local terms energy: -216.710750 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -58.638 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -713.390558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.390558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.188816 (E_RNA) where: Base-Base interactions energy: -492.105 where: short stacking energy: -190.186 Base-Backbone interact. energy: -2.444 local terms energy: -219.639802 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -56.733 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -683.888690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.888690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.325945 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.914 local terms energy: -217.572576 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -675.747861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.747861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.655947 (E_RNA) where: Base-Base interactions energy: -465.870 where: short stacking energy: -181.789 Base-Backbone interact. energy: -1.540 local terms energy: -209.246698 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -63.432 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -634.697536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.697536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.030239 (E_RNA) where: Base-Base interactions energy: -447.759 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.035 local terms energy: -189.236094 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -599.037750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411826 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.789 local terms energy: -177.395934 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -38.059 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -608.036662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.036662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.474859 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -169.253 Base-Backbone interact. energy: 3.561 local terms energy: -186.087354 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -47.737 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -571.189552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.189552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562365 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.100 local terms energy: -166.536420 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.373 (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: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -544.571839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436371 (E_RNA) where: Base-Base interactions energy: -362.160 where: short stacking energy: -152.041 Base-Backbone interact. energy: 1.318 local terms energy: -185.594623 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -519.178445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.178445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.157791 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.526 local terms energy: -157.908982 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -34.062 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -718.976406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.976406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.893975 (E_RNA) where: Base-Base interactions energy: -497.344 where: short stacking energy: -177.885 Base-Backbone interact. energy: -0.372 local terms energy: -222.177454 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -56.597 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -688.988728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.988728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.555470 (E_RNA) where: Base-Base interactions energy: -481.277 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.916 local terms energy: -207.361831 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.233 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -685.706943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.706943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.358288 (E_RNA) where: Base-Base interactions energy: -476.782 where: short stacking energy: -181.120 Base-Backbone interact. energy: 0.040 local terms energy: -209.616327 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -55.975 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: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -675.736754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.736754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.378052 (E_RNA) where: Base-Base interactions energy: -467.504 where: short stacking energy: -185.047 Base-Backbone interact. energy: -1.270 local terms energy: -207.604721 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -58.166 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -664.291345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.291345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.224120 (E_RNA) where: Base-Base interactions energy: -471.871 where: short stacking energy: -179.451 Base-Backbone interact. energy: -0.153 local terms energy: -193.200219 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -48.162 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -621.991512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.991512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.948824 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.963 local terms energy: -179.620642 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -44.711 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -601.436204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139085 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -164.172 Base-Backbone interact. energy: 3.238 local terms energy: -180.822586 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 1.703 (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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -587.223677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014045 (E_RNA) where: Base-Base interactions energy: -405.170 where: short stacking energy: -152.263 Base-Backbone interact. energy: 0.237 local terms energy: -183.080977 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -41.726 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: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -537.668142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.668142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.780140 (E_RNA) where: Base-Base interactions energy: -359.334 where: short stacking energy: -132.658 Base-Backbone interact. energy: 1.140 local terms energy: -180.585915 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -36.541 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -551.763745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997411 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -139.176 Base-Backbone interact. energy: 0.892 local terms energy: -167.490170 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -46.651 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -737.572113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.572113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.715296 (E_RNA) where: Base-Base interactions energy: -511.693 where: short stacking energy: -196.645 Base-Backbone interact. energy: 2.177 local terms energy: -229.199189 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -56.534 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -699.467553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.467553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.988285 (E_RNA) where: Base-Base interactions energy: -479.887 where: short stacking energy: -170.154 Base-Backbone interact. energy: 1.123 local terms energy: -221.224007 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -52.288 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -689.978373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.978373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.814119 (E_RNA) where: Base-Base interactions energy: -476.694 where: short stacking energy: -183.336 Base-Backbone interact. energy: -1.032 local terms energy: -213.088408 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -55.398 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -674.773399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.773399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.692336 (E_RNA) where: Base-Base interactions energy: -474.679 where: short stacking energy: -173.921 Base-Backbone interact. energy: 2.494 local terms energy: -204.508213 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -54.966 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -670.202493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.202493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.143200 (E_RNA) where: Base-Base interactions energy: -475.045 where: short stacking energy: -177.673 Base-Backbone interact. energy: -1.708 local terms energy: -194.389945 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -49.248 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -602.502234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.502234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301258 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -159.263 Base-Backbone interact. energy: -1.009 local terms energy: -192.663532 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -42.045 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -611.019149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.019149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.389075 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -153.076 Base-Backbone interact. energy: -1.591 local terms energy: -175.669714 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -42.542 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -583.927033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.927033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704420 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -156.487 Base-Backbone interact. energy: -1.020 local terms energy: -169.230440 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.406 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -552.484270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714752 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.283 local terms energy: -169.710347 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -35.390 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -503.061716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.061716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582188 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.567 local terms energy: -143.120307 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -43.304 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -729.025415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.025415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.139686 (E_RNA) where: Base-Base interactions energy: -500.624 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.871 local terms energy: -228.644254 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: 1.114 (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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -692.386821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.386821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.564767 (E_RNA) where: Base-Base interactions energy: -500.333 where: short stacking energy: -190.335 Base-Backbone interact. energy: -1.304 local terms energy: -190.927661 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -56.885 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -686.566597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.566597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.178430 (E_RNA) where: Base-Base interactions energy: -477.125 where: short stacking energy: -180.946 Base-Backbone interact. energy: 0.179 local terms energy: -210.232788 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -57.291 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -657.964850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.964850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.384878 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -168.123 Base-Backbone interact. energy: -2.280 local terms energy: -218.277580 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -53.347 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -652.479676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.479676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.012817 (E_RNA) where: Base-Base interactions energy: -455.346 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.421 local terms energy: -197.246132 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -53.734 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -621.507485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.507485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.237131 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.904 local terms energy: -175.577897 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -46.791 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -590.084330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.153839 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -162.580 Base-Backbone interact. energy: -1.255 local terms energy: -177.995561 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 2.070 (S_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: 168 Temperature: 1.250000 Total energy: -570.912076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.736221 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.374 local terms energy: -186.734447 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.824 (S_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: 168 Temperature: 1.300000 Total energy: -534.973324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.973324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282167 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -136.864 Base-Backbone interact. energy: -1.399 local terms energy: -158.675064 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 1.309 (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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -517.280707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.280707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.968950 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -122.469 Base-Backbone interact. energy: 3.540 local terms energy: -162.473710 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -31.211 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -724.955280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.955280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.423473 (E_RNA) where: Base-Base interactions energy: -501.934 where: short stacking energy: -181.821 Base-Backbone interact. energy: -1.835 local terms energy: -221.655204 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -51.529 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -701.753442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.753442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.774975 (E_RNA) where: Base-Base interactions energy: -492.061 where: short stacking energy: -176.856 Base-Backbone interact. energy: -1.855 local terms energy: -208.859325 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -54.445 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -685.954032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.954032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.351676 (E_RNA) where: Base-Base interactions energy: -480.051 where: short stacking energy: -179.729 Base-Backbone interact. energy: -1.188 local terms energy: -206.113200 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -51.897 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -671.357994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.357994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.950168 (E_RNA) where: Base-Base interactions energy: -458.359 where: short stacking energy: -179.743 Base-Backbone interact. energy: -1.999 local terms energy: -211.591759 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -57.035 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -628.037366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.037366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.194718 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -150.159 Base-Backbone interact. energy: -2.306 local terms energy: -191.228888 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -619.164684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.164684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.071376 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -172.221 Base-Backbone interact. energy: 1.264 local terms energy: -195.806738 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -52.441 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -633.829813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.829813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.723572 (E_RNA) where: Base-Base interactions energy: -455.911 where: short stacking energy: -174.879 Base-Backbone interact. energy: 6.789 local terms energy: -186.601427 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -46.618 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: 169 Temperature: 1.250000 Total energy: -538.723874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.723874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717323 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.594 local terms energy: -172.247029 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -46.178 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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -566.839751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.447306 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.925 local terms energy: -192.190590 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.608 (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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -547.461034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.761484 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.734 local terms energy: -179.893893 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -40.688 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -721.987275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.987275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.629226 (E_RNA) where: Base-Base interactions energy: -512.475 where: short stacking energy: -181.230 Base-Backbone interact. energy: 0.479 local terms energy: -210.633137 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -55.934 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -701.348519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.348519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.493296 (E_RNA) where: Base-Base interactions energy: -498.264 where: short stacking energy: -180.706 Base-Backbone interact. energy: -3.175 local terms energy: -200.054088 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -46.553 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -695.913719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.913719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.918075 (E_RNA) where: Base-Base interactions energy: -485.299 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.945 local terms energy: -210.674846 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -59.626 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -662.277871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.277871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.669407 (E_RNA) where: Base-Base interactions energy: -460.680 where: short stacking energy: -173.682 Base-Backbone interact. energy: 0.092 local terms energy: -202.081163 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -59.672 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -652.950972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.950972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.652786 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.923 local terms energy: -213.731677 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -607.231008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359043 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -160.353 Base-Backbone interact. energy: -1.454 local terms energy: -186.506192 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -42.569 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -560.371078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124308 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -158.439 Base-Backbone interact. energy: 0.099 local terms energy: -166.727039 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -42.294 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -579.542969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398774 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.790 local terms energy: -168.913871 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -44.959 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -585.953160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257222 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.076 local terms energy: -173.033806 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -45.102 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -541.612353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.612353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.922479 (E_RNA) where: Base-Base interactions energy: -360.063 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.243 local terms energy: -184.616677 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 3.310 (S_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: 171 Temperature: 0.900000 Total energy: -713.678248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.678248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.268525 (E_RNA) where: Base-Base interactions energy: -507.696 where: short stacking energy: -183.308 Base-Backbone interact. energy: -0.480 local terms energy: -206.093089 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.590 (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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -703.989785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.989785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.551245 (E_RNA) where: Base-Base interactions energy: -492.743 where: short stacking energy: -172.976 Base-Backbone interact. energy: 0.408 local terms energy: -212.216372 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -56.666 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -696.615259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.615259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.701252 (E_RNA) where: Base-Base interactions energy: -494.862 where: short stacking energy: -187.068 Base-Backbone interact. energy: 0.194 local terms energy: -203.032812 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 1.086 (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: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -671.502320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.502320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.230625 (E_RNA) where: Base-Base interactions energy: -469.464 where: short stacking energy: -180.895 Base-Backbone interact. energy: -1.233 local terms energy: -202.534218 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -59.594 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -676.138299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.138299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.733063 (E_RNA) where: Base-Base interactions energy: -477.133 where: short stacking energy: -176.965 Base-Backbone interact. energy: 2.577 local terms energy: -202.177164 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -57.385 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: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -605.616072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081352 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -155.858 Base-Backbone interact. energy: 0.440 local terms energy: -178.486592 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -45.607 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -581.370587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838009 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -152.292 Base-Backbone interact. energy: -2.166 local terms energy: -177.240941 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -39.492 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: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -572.001860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736742 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -144.562 Base-Backbone interact. energy: 0.257 local terms energy: -178.908745 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -554.791480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.791480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197942 (E_RNA) where: Base-Base interactions energy: -391.183 where: short stacking energy: -146.405 Base-Backbone interact. energy: 0.482 local terms energy: -164.496613 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -40.393 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: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -524.930575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100742 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -143.044 Base-Backbone interact. energy: -1.856 local terms energy: -156.942946 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -729.732495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.732495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.425611 (E_RNA) where: Base-Base interactions energy: -510.971 where: short stacking energy: -191.709 Base-Backbone interact. energy: -0.960 local terms energy: -218.494102 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -55.686 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -715.892219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.892219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.739456 (E_RNA) where: Base-Base interactions energy: -510.934 where: short stacking energy: -188.697 Base-Backbone interact. energy: -0.319 local terms energy: -205.486957 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -52.990 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -688.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.125943 (E_RNA) where: Base-Base interactions energy: -480.818 where: short stacking energy: -173.599 Base-Backbone interact. energy: 0.316 local terms energy: -208.624717 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -54.029 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -662.547402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.547402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.315951 (E_RNA) where: Base-Base interactions energy: -463.136 where: short stacking energy: -179.384 Base-Backbone interact. energy: -0.966 local terms energy: -199.214795 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.934 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -635.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.519447 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -166.758 Base-Backbone interact. energy: 2.147 local terms energy: -203.802203 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -52.597 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -624.816081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.816081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.779928 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -176.176 Base-Backbone interact. energy: 0.220 local terms energy: -179.746248 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.964 (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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -588.011415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.011415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578083 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -154.774 Base-Backbone interact. energy: 0.273 local terms energy: -174.272824 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.925 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -588.490589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.490589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.858566 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.861 local terms energy: -177.722523 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 1.368 (S_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: -556.181979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093680 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.329 local terms energy: -183.602627 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -52.403 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -528.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632867 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -136.018 Base-Backbone interact. energy: -1.306 local terms energy: -166.426852 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 2.774 (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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -721.128102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.128102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.390949 (E_RNA) where: Base-Base interactions energy: -505.762 where: short stacking energy: -180.066 Base-Backbone interact. energy: 1.064 local terms energy: -216.692749 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -56.917 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -696.074333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.074333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.402581 (E_RNA) where: Base-Base interactions energy: -485.107 where: short stacking energy: -187.076 Base-Backbone interact. energy: -0.989 local terms energy: -210.306719 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -58.343 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -691.956165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.956165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.932972 (E_RNA) where: Base-Base interactions energy: -500.363 where: short stacking energy: -188.613 Base-Backbone interact. energy: -1.116 local terms energy: -191.454805 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -655.894260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.894260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.405333 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -167.571 Base-Backbone interact. energy: -1.689 local terms energy: -208.838722 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -52.825 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -639.476768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.476768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.805226 (E_RNA) where: Base-Base interactions energy: -456.998 where: short stacking energy: -153.852 Base-Backbone interact. energy: -1.476 local terms energy: -181.331250 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -41.780 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -610.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.219176 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -173.142 Base-Backbone interact. energy: -1.044 local terms energy: -179.111707 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -44.977 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -597.551134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.263084 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -153.650 Base-Backbone interact. energy: -1.189 local terms energy: -192.379361 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -42.536 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: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -580.026994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977401 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -153.721 Base-Backbone interact. energy: 0.676 local terms energy: -181.027849 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.950 (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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -531.145176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.145176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.863488 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.124 local terms energy: -162.074376 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -37.624 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -529.866596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.866596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.361210 (E_RNA) where: Base-Base interactions energy: -374.015 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.935 local terms energy: -157.281419 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -42.196 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -705.304548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.304548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.520501 (E_RNA) where: Base-Base interactions energy: -495.021 where: short stacking energy: -182.212 Base-Backbone interact. energy: -0.157 local terms energy: -211.342332 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -55.721 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: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -687.416374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.416374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.935494 (E_RNA) where: Base-Base interactions energy: -484.633 where: short stacking energy: -181.500 Base-Backbone interact. energy: -1.492 local terms energy: -201.810771 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -54.888 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -692.515749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.515749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.901868 (E_RNA) where: Base-Base interactions energy: -491.569 where: short stacking energy: -182.589 Base-Backbone interact. energy: -0.899 local terms energy: -200.432985 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -50.445 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -663.061377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.061377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.746798 (E_RNA) where: Base-Base interactions energy: -465.214 where: short stacking energy: -174.440 Base-Backbone interact. energy: -1.179 local terms energy: -197.353697 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -53.395 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -641.161823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.161823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.785332 (E_RNA) where: Base-Base interactions energy: -448.026 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.050 local terms energy: -193.709794 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -620.051858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.051858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.704660 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -147.513 Base-Backbone interact. energy: -1.829 local terms energy: -192.592155 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -42.784 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -595.141449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.141449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173271 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.764 local terms energy: -185.154844 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -577.483246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288540 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -147.342 Base-Backbone interact. energy: 0.326 local terms energy: -193.655423 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.805 (S_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: 174 Temperature: 1.300000 Total energy: -529.341831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.341831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160511 (E_RNA) where: Base-Base interactions energy: -357.586 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.384 local terms energy: -172.190650 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.345 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -511.977253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.977253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.549817 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -131.824 Base-Backbone interact. energy: -1.471 local terms energy: -156.614944 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -35.368 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -713.612602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.612602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.426820 (E_RNA) where: Base-Base interactions energy: -478.794 where: short stacking energy: -176.782 Base-Backbone interact. energy: -1.783 local terms energy: -234.850023 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -56.658 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: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -721.426411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.426411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.665974 (E_RNA) where: Base-Base interactions energy: -507.185 where: short stacking energy: -188.115 Base-Backbone interact. energy: -0.996 local terms energy: -213.484320 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -699.982043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.982043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.202154 (E_RNA) where: Base-Base interactions energy: -476.978 where: short stacking energy: -184.453 Base-Backbone interact. energy: -2.736 local terms energy: -220.488678 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -665.107032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.107032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.426446 (E_RNA) where: Base-Base interactions energy: -458.174 where: short stacking energy: -176.298 Base-Backbone interact. energy: -2.866 local terms energy: -204.386377 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -56.087 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -631.930803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.930803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.146492 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -170.837 Base-Backbone interact. energy: -1.467 local terms energy: -201.404503 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -49.614 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -600.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729755 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.671 local terms energy: -172.418627 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -43.109 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: 175 Temperature: 1.200000 Total energy: -611.458552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.458552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781380 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -163.741 Base-Backbone interact. energy: 1.698 local terms energy: -176.898134 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -48.529 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -553.847020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.064691 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.376 local terms energy: -176.453777 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -47.228 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -532.295940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.295940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924725 (E_RNA) where: Base-Base interactions energy: -354.091 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.911 local terms energy: -177.923067 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -47.092 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -535.767690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.325616 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.286 local terms energy: -164.244128 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -40.716 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -715.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.052601 (E_RNA) where: Base-Base interactions energy: -491.101 where: short stacking energy: -195.970 Base-Backbone interact. energy: -1.327 local terms energy: -223.624318 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -57.679 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -697.735854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.735854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.408334 (E_RNA) where: Base-Base interactions energy: -485.472 where: short stacking energy: -180.884 Base-Backbone interact. energy: 1.663 local terms energy: -214.599406 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -61.417 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -688.506953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.506953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.005516 (E_RNA) where: Base-Base interactions energy: -479.081 where: short stacking energy: -189.117 Base-Backbone interact. energy: 0.058 local terms energy: -209.982665 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -62.766 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -662.204117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.204117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.704244 (E_RNA) where: Base-Base interactions energy: -446.265 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.211 local terms energy: -216.229144 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -56.749 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -623.817613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.817613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.232587 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.761 local terms energy: -189.621184 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -40.229 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -615.119968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.119968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.872043 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -151.176 Base-Backbone interact. energy: 9.150 local terms energy: -194.885853 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -44.116 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -610.900443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.900443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.304027 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.622 local terms energy: -193.067660 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -45.556 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -546.492068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.492068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536616 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -157.367 Base-Backbone interact. energy: 0.193 local terms energy: -175.465641 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -38.166 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -532.715292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.715292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.490989 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -141.125 Base-Backbone interact. energy: 2.277 local terms energy: -158.120891 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -36.123 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -526.851343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.851343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.061333 (E_RNA) where: Base-Base interactions energy: -361.812 where: short stacking energy: -132.440 Base-Backbone interact. energy: 2.514 local terms energy: -168.763130 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -38.809 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -718.401971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.401971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.551202 (E_RNA) where: Base-Base interactions energy: -495.132 where: short stacking energy: -195.921 Base-Backbone interact. energy: -0.855 local terms energy: -223.564665 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 1.149 (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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -688.506967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.506967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.474678 (E_RNA) where: Base-Base interactions energy: -477.641 where: short stacking energy: -178.618 Base-Backbone interact. energy: 0.149 local terms energy: -211.982390 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 0.968 (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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -674.949264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.949264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.665848 (E_RNA) where: Base-Base interactions energy: -485.314 where: short stacking energy: -182.912 Base-Backbone interact. energy: -0.330 local terms energy: -190.021770 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.249 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -657.932250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.932250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.016203 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -185.431 Base-Backbone interact. energy: -0.181 local terms energy: -213.471915 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -653.853937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.853937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.753384 (E_RNA) where: Base-Base interactions energy: -462.071 where: short stacking energy: -165.302 Base-Backbone interact. energy: -1.863 local terms energy: -190.819733 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -51.859 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -630.131015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.131015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.210652 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.180 local terms energy: -194.480178 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -47.911 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -581.869949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905748 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.330 local terms energy: -182.038698 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 3.036 (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: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -560.946439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.946439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587467 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -155.124 Base-Backbone interact. energy: 4.544 local terms energy: -177.153269 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -37.395 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: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -541.706489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.706489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526362 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -148.464 Base-Backbone interact. energy: 1.171 local terms energy: -162.027026 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -38.113 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -518.337463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.337463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370581 (E_RNA) where: Base-Base interactions energy: -365.719 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.532 local terms energy: -154.119337 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -34.572 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -719.256621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.256621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.858462 (E_RNA) where: Base-Base interactions energy: -498.329 where: short stacking energy: -181.851 Base-Backbone interact. energy: -0.980 local terms energy: -220.548725 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -57.834 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: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -706.519063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.519063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.355214 (E_RNA) where: Base-Base interactions energy: -512.752 where: short stacking energy: -193.746 Base-Backbone interact. energy: 3.761 local terms energy: -198.363452 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -57.864 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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -697.329330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.329330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.728775 (E_RNA) where: Base-Base interactions energy: -489.047 where: short stacking energy: -179.417 Base-Backbone interact. energy: -0.296 local terms energy: -209.386260 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -49.634 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -664.684822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.684822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.378457 (E_RNA) where: Base-Base interactions energy: -463.551 where: short stacking energy: -189.444 Base-Backbone interact. energy: -0.178 local terms energy: -202.649872 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -53.286 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -639.883658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.883658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.784423 (E_RNA) where: Base-Base interactions energy: -445.218 where: short stacking energy: -165.140 Base-Backbone interact. energy: -1.607 local terms energy: -193.959215 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.245 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -639.021707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.021707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.043799 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -168.315 Base-Backbone interact. energy: -1.637 local terms energy: -195.847672 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -585.261879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.261879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789135 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.818 local terms energy: -187.866134 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -49.352 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -551.857211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.857211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570388 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.546 local terms energy: -188.467802 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -42.183 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -551.823179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703196 (E_RNA) where: Base-Base interactions energy: -381.422 where: short stacking energy: -147.890 Base-Backbone interact. energy: -1.033 local terms energy: -171.248228 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -44.318 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -468.058058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.058058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.441335 (E_RNA) where: Base-Base interactions energy: -310.484 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.042 local terms energy: -158.915527 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.383 (S_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: 179 Temperature: 0.900000 Total energy: -715.967996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.967996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.808805 (E_RNA) where: Base-Base interactions energy: -497.217 where: short stacking energy: -183.663 Base-Backbone interact. energy: -0.073 local terms energy: -219.518529 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -60.294 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -720.490426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.490426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.641355 (E_RNA) where: Base-Base interactions energy: -511.241 where: short stacking energy: -191.622 Base-Backbone interact. energy: -1.651 local terms energy: -208.749238 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -57.981 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -705.991783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.991783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.892770 (E_RNA) where: Base-Base interactions energy: -487.419 where: short stacking energy: -191.846 Base-Backbone interact. energy: -0.419 local terms energy: -219.054712 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -55.475 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: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -666.674409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.674409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.451192 (E_RNA) where: Base-Base interactions energy: -466.799 where: short stacking energy: -182.905 Base-Backbone interact. energy: 0.001 local terms energy: -200.652725 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -51.018 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -632.589007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.589007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.551323 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.464 local terms energy: -194.309909 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.465 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -636.637384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.637384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.798117 (E_RNA) where: Base-Base interactions energy: -447.643 where: short stacking energy: -172.717 Base-Backbone interact. energy: 0.349 local terms energy: -189.504315 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -52.677 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -596.011972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.837792 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -152.214 Base-Backbone interact. energy: -1.532 local terms energy: -185.717936 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -42.358 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: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -572.792454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081061 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.722 local terms energy: -178.889573 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -45.035 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -546.023794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.023794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.620448 (E_RNA) where: Base-Base interactions energy: -384.791 where: short stacking energy: -140.741 Base-Backbone interact. energy: -1.181 local terms energy: -160.648497 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -37.708 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -504.912777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.912777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.247315 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -140.323 Base-Backbone interact. energy: 0.227 local terms energy: -145.649762 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -33.891 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -705.340358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.340358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.651545 (E_RNA) where: Base-Base interactions energy: -490.502 where: short stacking energy: -179.972 Base-Backbone interact. energy: -0.921 local terms energy: -214.228704 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -58.242 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -705.377543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.377543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.031554 (E_RNA) where: Base-Base interactions energy: -497.958 where: short stacking energy: -187.256 Base-Backbone interact. energy: -2.552 local terms energy: -206.522321 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -689.305046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.305046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.296677 (E_RNA) where: Base-Base interactions energy: -480.072 where: short stacking energy: -180.483 Base-Backbone interact. energy: 2.084 local terms energy: -212.308676 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -57.274 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -674.609547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.609547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.878959 (E_RNA) where: Base-Base interactions energy: -474.670 where: short stacking energy: -184.308 Base-Backbone interact. energy: -0.221 local terms energy: -199.987700 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -58.814 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -659.875411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.875411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.389976 (E_RNA) where: Base-Base interactions energy: -458.059 where: short stacking energy: -174.007 Base-Backbone interact. energy: 1.445 local terms energy: -203.775869 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -47.991 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -610.229044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.229044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.896584 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.116 local terms energy: -181.849185 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -56.156 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -567.061961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.061961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882651 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -146.779 Base-Backbone interact. energy: -1.465 local terms energy: -182.628424 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 5.821 (S_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: 180 Temperature: 1.250000 Total energy: -575.090130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258030 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -144.980 Base-Backbone interact. energy: -1.822 local terms energy: -190.357627 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.168 (S_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: 180 Temperature: 1.300000 Total energy: -570.795894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552535 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -154.464 Base-Backbone interact. energy: -1.126 local terms energy: -171.484704 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -51.905 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -521.540403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.540403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296797 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -128.519 Base-Backbone interact. energy: -0.486 local terms energy: -172.175665 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -37.823 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -703.260597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.260597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.773740 (E_RNA) where: Base-Base interactions energy: -500.406 where: short stacking energy: -187.251 Base-Backbone interact. energy: -1.604 local terms energy: -201.764033 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -49.837 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -697.806972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.806972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.378316 (E_RNA) where: Base-Base interactions energy: -487.471 where: short stacking energy: -182.435 Base-Backbone interact. energy: -2.124 local terms energy: -208.782724 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -51.226 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: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -684.216953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.216953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.331615 (E_RNA) where: Base-Base interactions energy: -467.489 where: short stacking energy: -185.715 Base-Backbone interact. energy: -0.891 local terms energy: -216.952275 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -52.388 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: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -676.940394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.940394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.979240 (E_RNA) where: Base-Base interactions energy: -474.231 where: short stacking energy: -184.691 Base-Backbone interact. energy: -0.929 local terms energy: -201.819253 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.039 (S_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: 181 Temperature: 1.100000 Total energy: -643.632426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.632426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.607805 (E_RNA) where: Base-Base interactions energy: -449.443 where: short stacking energy: -168.970 Base-Backbone interact. energy: -2.269 local terms energy: -192.895609 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -51.056 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -587.817858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.817858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313497 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.913 local terms energy: -183.673162 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -610.745518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.745518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337096 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.291 local terms energy: -196.798663 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -48.760 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -564.825128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646156 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.594 local terms energy: -183.905979 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -39.168 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -553.052008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723797 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -140.114 Base-Backbone interact. energy: 0.306 local terms energy: -153.538221 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -38.675 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -506.398598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.398598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.036519 (E_RNA) where: Base-Base interactions energy: -344.406 where: short stacking energy: -136.017 Base-Backbone interact. energy: 1.977 local terms energy: -165.607852 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -32.739 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -708.569804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.569804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.595567 (E_RNA) where: Base-Base interactions energy: -495.823 where: short stacking energy: -183.227 Base-Backbone interact. energy: -3.402 local terms energy: -211.370752 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -703.527917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.527917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.874845 (E_RNA) where: Base-Base interactions energy: -491.612 where: short stacking energy: -186.255 Base-Backbone interact. energy: -1.097 local terms energy: -211.165628 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -55.726 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -695.040810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.040810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.582208 (E_RNA) where: Base-Base interactions energy: -477.556 where: short stacking energy: -182.759 Base-Backbone interact. energy: -1.445 local terms energy: -216.580649 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -51.450 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: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -661.874086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.874086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.556117 (E_RNA) where: Base-Base interactions energy: -476.353 where: short stacking energy: -170.675 Base-Backbone interact. energy: 2.125 local terms energy: -188.328028 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -55.517 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -610.059183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.059183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.800437 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -159.668 Base-Backbone interact. energy: -1.093 local terms energy: -190.945419 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -627.225719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.225719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.566835 (E_RNA) where: Base-Base interactions energy: -444.184 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.967 local terms energy: -182.416177 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.843 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -597.522168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256561 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -165.635 Base-Backbone interact. energy: 4.139 local terms energy: -168.540693 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -44.003 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -570.132025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.132025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438315 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -147.747 Base-Backbone interact. energy: 1.089 local terms energy: -167.998471 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.306 (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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -561.121949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133309 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -136.706 Base-Backbone interact. energy: 0.454 local terms energy: -177.408009 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -37.965 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -578.093969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.093969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108443 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -156.201 Base-Backbone interact. energy: -1.404 local terms energy: -173.682485 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -40.164 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -733.752300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.752300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.530118 (E_RNA) where: Base-Base interactions energy: -522.717 where: short stacking energy: -199.693 Base-Backbone interact. energy: -0.323 local terms energy: -211.490433 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -55.469 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -691.432927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.432927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.396469 (E_RNA) where: Base-Base interactions energy: -472.181 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.673 local terms energy: -219.542268 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -684.905185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.905185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.590913 (E_RNA) where: Base-Base interactions energy: -480.095 where: short stacking energy: -189.355 Base-Backbone interact. energy: -0.881 local terms energy: -204.614949 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -50.034 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: 183 Temperature: 1.050000 Total energy: -659.331846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.331846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.694563 (E_RNA) where: Base-Base interactions energy: -471.792 where: short stacking energy: -174.986 Base-Backbone interact. energy: 1.985 local terms energy: -190.888013 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -51.971 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -613.367595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.871515 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -151.203 Base-Backbone interact. energy: -1.674 local terms energy: -176.616692 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -39.455 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -617.205068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.205068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.945235 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.790 local terms energy: -181.930399 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -42.008 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -588.447171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303519 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -144.799 Base-Backbone interact. energy: -0.601 local terms energy: -176.748957 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -41.204 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -590.130198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.130198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430007 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.265 local terms energy: -180.526077 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 3.300 (S_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: 183 Temperature: 1.300000 Total energy: -524.511898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824164 (E_RNA) where: Base-Base interactions energy: -369.853 where: short stacking energy: -137.914 Base-Backbone interact. energy: 1.300 local terms energy: -156.270946 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -35.314 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -548.236485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.925425 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -144.223 Base-Backbone interact. energy: 0.855 local terms energy: -167.073738 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -33.641 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -723.699789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.699789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.324202 (E_RNA) where: Base-Base interactions energy: -512.677 where: short stacking energy: -181.428 Base-Backbone interact. energy: 2.244 local terms energy: -213.891162 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.624 (S_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: -689.590953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.590953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.011200 (E_RNA) where: Base-Base interactions energy: -482.143 where: short stacking energy: -188.664 Base-Backbone interact. energy: -0.097 local terms energy: -207.770950 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -691.836965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.836965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.185680 (E_RNA) where: Base-Base interactions energy: -482.553 where: short stacking energy: -186.587 Base-Backbone interact. energy: -0.168 local terms energy: -210.465091 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -62.473 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: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -662.602656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.602656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.284697 (E_RNA) where: Base-Base interactions energy: -469.882 where: short stacking energy: -162.880 Base-Backbone interact. energy: -1.816 local terms energy: -191.586529 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -54.148 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: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -636.305868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.305868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.408626 (E_RNA) where: Base-Base interactions energy: -453.251 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.783 local terms energy: -183.375134 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.044 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -628.509468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.509468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.740129 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -150.413 Base-Backbone interact. energy: 0.681 local terms energy: -203.572014 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.231 (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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -609.890710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.890710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.704673 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -153.977 Base-Backbone interact. energy: 0.409 local terms energy: -189.264600 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.421 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -578.972391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467582 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -149.836 Base-Backbone interact. energy: -1.596 local terms energy: -191.200483 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.050 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -559.636839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333019 (E_RNA) where: Base-Base interactions energy: -402.585 where: short stacking energy: -148.641 Base-Backbone interact. energy: -1.000 local terms energy: -157.748385 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -40.916 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -531.272295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.272295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517629 (E_RNA) where: Base-Base interactions energy: -363.422 where: short stacking energy: -140.304 Base-Backbone interact. energy: -1.290 local terms energy: -168.805937 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -41.216 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -722.936202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.936202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.005320 (E_RNA) where: Base-Base interactions energy: -510.636 where: short stacking energy: -196.249 Base-Backbone interact. energy: -0.185 local terms energy: -213.184323 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -693.421201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.421201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.657738 (E_RNA) where: Base-Base interactions energy: -486.748 where: short stacking energy: -181.623 Base-Backbone interact. energy: 2.681 local terms energy: -210.590901 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -55.065 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: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -702.265656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.265656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.437004 (E_RNA) where: Base-Base interactions energy: -487.855 where: short stacking energy: -192.052 Base-Backbone interact. energy: -1.503 local terms energy: -214.079036 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -58.363 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -680.048668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.048668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.652795 (E_RNA) where: Base-Base interactions energy: -459.605 where: short stacking energy: -172.755 Base-Backbone interact. energy: -1.728 local terms energy: -220.319370 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -56.587 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -635.320813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.320813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.528363 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -154.014 Base-Backbone interact. energy: -1.561 local terms energy: -193.371005 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -43.815 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -605.738443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284236 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.107 local terms energy: -182.878739 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -44.717 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -621.313410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.313410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.604468 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.520 local terms energy: -199.606896 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -44.418 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -567.029763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538519 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -146.365 Base-Backbone interact. energy: -1.193 local terms energy: -170.673823 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -37.938 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -562.303601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650312 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.309 local terms energy: -175.251544 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.347 (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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -518.688814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.688814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736530 (E_RNA) where: Base-Base interactions energy: -360.835 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.282 local terms energy: -158.619562 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.326 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: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -730.815326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.815326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.371825 (E_RNA) where: Base-Base interactions energy: -506.820 where: short stacking energy: -193.447 Base-Backbone interact. energy: -0.842 local terms energy: -223.710464 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -59.232 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -697.682742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.682742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.509358 (E_RNA) where: Base-Base interactions energy: -483.460 where: short stacking energy: -175.766 Base-Backbone interact. energy: -1.891 local terms energy: -213.158596 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -50.526 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -689.769499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.769499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.067273 (E_RNA) where: Base-Base interactions energy: -467.578 where: short stacking energy: -175.213 Base-Backbone interact. energy: -1.463 local terms energy: -221.026267 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -54.534 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -661.428940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.428940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.732044 (E_RNA) where: Base-Base interactions energy: -459.309 where: short stacking energy: -187.148 Base-Backbone interact. energy: -0.788 local terms energy: -201.634835 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -51.844 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -646.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.534135 (E_RNA) where: Base-Base interactions energy: -456.327 where: short stacking energy: -152.710 Base-Backbone interact. energy: -1.138 local terms energy: -190.069680 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -43.282 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -637.692421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.692421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.166424 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -172.179 Base-Backbone interact. energy: 2.774 local terms energy: -198.731954 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -48.144 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -595.386700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344715 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -155.373 Base-Backbone interact. energy: -1.437 local terms energy: -185.049182 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 3.958 (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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -578.077358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658900 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -152.406 Base-Backbone interact. energy: 1.646 local terms energy: -174.292094 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -44.909 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -532.378297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.626921 (E_RNA) where: Base-Base interactions energy: -371.245 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.274 local terms energy: -161.107572 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.249 (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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -565.511047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286034 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -140.646 Base-Backbone interact. energy: 2.001 local terms energy: -161.969806 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -44.520 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -719.172423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.172423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.900832 (E_RNA) where: Base-Base interactions energy: -504.608 where: short stacking energy: -189.393 Base-Backbone interact. energy: -0.629 local terms energy: -214.662997 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -57.466 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -703.020098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.020098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.319943 (E_RNA) where: Base-Base interactions energy: -491.557 where: short stacking energy: -179.611 Base-Backbone interact. energy: -1.715 local terms energy: -211.047909 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -59.291 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -678.935575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.935575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.711207 (E_RNA) where: Base-Base interactions energy: -472.988 where: short stacking energy: -173.747 Base-Backbone interact. energy: 0.051 local terms energy: -206.773666 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -53.248 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -650.135929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.135929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.974163 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -171.295 Base-Backbone interact. energy: -1.026 local terms energy: -204.534246 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -51.384 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: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -642.976336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.976336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.503191 (E_RNA) where: Base-Base interactions energy: -456.431 where: short stacking energy: -162.343 Base-Backbone interact. energy: 0.288 local terms energy: -187.360039 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -52.214 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: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -647.259206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.259206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.358295 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -155.635 Base-Backbone interact. energy: -1.250 local terms energy: -206.583226 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -46.344 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -603.730105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.325315 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -163.981 Base-Backbone interact. energy: 3.751 local terms energy: -206.904070 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -50.828 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -567.189897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.189897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.897492 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -144.111 Base-Backbone interact. energy: -1.211 local terms energy: -168.127966 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.708 (S_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: 187 Temperature: 1.300000 Total energy: -540.587884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.587884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819431 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.644 local terms energy: -157.033829 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -40.580 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: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -549.611052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.611052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385716 (E_RNA) where: Base-Base interactions energy: -383.622 where: short stacking energy: -149.794 Base-Backbone interact. energy: -1.344 local terms energy: -166.419353 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -51.279 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -727.951051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.951051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.803039 (E_RNA) where: Base-Base interactions energy: -515.763 where: short stacking energy: -191.936 Base-Backbone interact. energy: 0.732 local terms energy: -213.771803 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -58.936 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -707.320091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.320091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.709775 (E_RNA) where: Base-Base interactions energy: -505.291 where: short stacking energy: -175.392 Base-Backbone interact. energy: -1.036 local terms energy: -202.382223 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.657 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -681.044889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.044889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.378155 (E_RNA) where: Base-Base interactions energy: -489.023 where: short stacking energy: -188.888 Base-Backbone interact. energy: -0.878 local terms energy: -192.477636 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -48.549 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -653.276474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.276474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.222542 (E_RNA) where: Base-Base interactions energy: -450.371 where: short stacking energy: -165.178 Base-Backbone interact. energy: 0.863 local terms energy: -204.714167 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -54.170 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -642.259427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.259427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.476668 (E_RNA) where: Base-Base interactions energy: -455.280 where: short stacking energy: -169.606 Base-Backbone interact. energy: 0.384 local terms energy: -187.581346 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -46.950 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -646.034937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.034937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.457941 (E_RNA) where: Base-Base interactions energy: -458.518 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.368 local terms energy: -188.571957 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.647 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: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -559.625550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755767 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.121 local terms energy: -162.018919 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.130 (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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -576.317723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109094 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.084 local terms energy: -164.540081 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -41.241 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -529.780621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.780621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796721 (E_RNA) where: Base-Base interactions energy: -364.704 where: short stacking energy: -127.687 Base-Backbone interact. energy: 5.693 local terms energy: -172.785375 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -36.846 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -532.593557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.593557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.160829 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -147.502 Base-Backbone interact. energy: 0.904 local terms energy: -145.306025 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -37.078 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -724.682673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.682673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.302906 (E_RNA) where: Base-Base interactions energy: -523.655 where: short stacking energy: -198.440 Base-Backbone interact. energy: -1.434 local terms energy: -201.214476 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 1.620 (S_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: 189 Temperature: 0.950000 Total energy: -686.066509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.066509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.151095 (E_RNA) where: Base-Base interactions energy: -480.771 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.513 local terms energy: -205.866916 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -51.883 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: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -686.312694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.312694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.642087 (E_RNA) where: Base-Base interactions energy: -478.285 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.640 local terms energy: -207.717359 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -646.640582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.640582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.211981 (E_RNA) where: Base-Base interactions energy: -458.317 where: short stacking energy: -182.049 Base-Backbone interact. energy: -1.310 local terms energy: -187.584215 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.932 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -646.224391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.224391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.952055 (E_RNA) where: Base-Base interactions energy: -462.877 where: short stacking energy: -159.663 Base-Backbone interact. energy: -1.175 local terms energy: -183.899424 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -42.283 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: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -609.815374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.815374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.340315 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -152.105 Base-Backbone interact. energy: 0.225 local terms energy: -206.654642 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -46.392 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: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -571.578171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700854 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.227 local terms energy: -195.457313 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -35.180 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: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -579.982541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.982541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314922 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.927 local terms energy: -164.785418 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -41.641 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -557.926123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512143 (E_RNA) where: Base-Base interactions energy: -388.203 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.781 local terms energy: -170.527938 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.586 (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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -537.313910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.425808 (E_RNA) where: Base-Base interactions energy: -377.128 where: short stacking energy: -138.624 Base-Backbone interact. energy: 0.154 local terms energy: -164.452061 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 4.112 (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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -728.565527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.565527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.353037 (E_RNA) where: Base-Base interactions energy: -510.297 where: short stacking energy: -193.172 Base-Backbone interact. energy: -0.101 local terms energy: -218.955238 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -56.988 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -706.007842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.007842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.874543 (E_RNA) where: Base-Base interactions energy: -489.505 where: short stacking energy: -188.438 Base-Backbone interact. energy: 0.152 local terms energy: -217.521660 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -56.578 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -673.915669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.915669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.662819 (E_RNA) where: Base-Base interactions energy: -488.928 where: short stacking energy: -186.175 Base-Backbone interact. energy: 0.434 local terms energy: -186.168968 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -46.387 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -666.858402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.858402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.907717 (E_RNA) where: Base-Base interactions energy: -464.783 where: short stacking energy: -170.611 Base-Backbone interact. energy: 1.764 local terms energy: -204.887951 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -57.034 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -634.776862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.776862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.656515 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -162.816 Base-Backbone interact. energy: -1.583 local terms energy: -193.474121 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -43.598 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -614.863014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.863014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.228730 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -159.840 Base-Backbone interact. energy: 0.194 local terms energy: -169.934042 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -43.590 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -620.286004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.286004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.733789 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.796 local terms energy: -183.342478 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.211 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -581.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512986 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.779 local terms energy: -198.926636 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -44.481 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: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -545.848396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.848396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939470 (E_RNA) where: Base-Base interactions energy: -354.567 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.846 local terms energy: -191.526858 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 1.091 (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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -553.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355576 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -139.248 Base-Backbone interact. energy: 2.297 local terms energy: -167.863713 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -40.125 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -717.939463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.939463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.403920 (E_RNA) where: Base-Base interactions energy: -494.389 where: short stacking energy: -179.098 Base-Backbone interact. energy: -0.751 local terms energy: -223.264297 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -60.695 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -677.492972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.492972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.033621 (E_RNA) where: Base-Base interactions energy: -469.465 where: short stacking energy: -187.544 Base-Backbone interact. energy: -0.444 local terms energy: -208.124367 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.224 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -684.733801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.733801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.145274 (E_RNA) where: Base-Base interactions energy: -478.554 where: short stacking energy: -184.034 Base-Backbone interact. energy: -1.371 local terms energy: -206.219996 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -53.708 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -658.443603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.443603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.060916 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -174.294 Base-Backbone interact. energy: 0.868 local terms energy: -214.948364 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 1.617 (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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -644.042042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.042042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.772434 (E_RNA) where: Base-Base interactions energy: -460.696 where: short stacking energy: -160.419 Base-Backbone interact. energy: 0.721 local terms energy: -184.797211 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.500 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -627.235067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.235067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.944009 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -167.517 Base-Backbone interact. energy: 1.741 local terms energy: -199.955917 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -53.223 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -582.122547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.658441 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -156.732 Base-Backbone interact. energy: 0.831 local terms energy: -155.035453 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.536 (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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -572.368488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318148 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.505 local terms energy: -174.443837 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.950 (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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -549.842033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.841315 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -139.139 Base-Backbone interact. energy: 4.365 local terms energy: -162.589965 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -33.266 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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -540.704668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032229 (E_RNA) where: Base-Base interactions energy: -390.944 where: short stacking energy: -137.918 Base-Backbone interact. energy: 1.390 local terms energy: -151.478754 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -40.309 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -723.203089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.203089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.269164 (E_RNA) where: Base-Base interactions energy: -510.559 where: short stacking energy: -181.918 Base-Backbone interact. energy: 3.660 local terms energy: -216.369981 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -688.954214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.954214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.950010 (E_RNA) where: Base-Base interactions energy: -495.469 where: short stacking energy: -176.096 Base-Backbone interact. energy: 1.241 local terms energy: -195.721742 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -670.124386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.124386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.374992 (E_RNA) where: Base-Base interactions energy: -455.215 where: short stacking energy: -168.058 Base-Backbone interact. energy: -1.275 local terms energy: -213.884689 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -653.694649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.694649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.960991 (E_RNA) where: Base-Base interactions energy: -449.896 where: short stacking energy: -156.564 Base-Backbone interact. energy: -1.254 local terms energy: -203.810860 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -50.533 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -622.844672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.844672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.721404 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -152.713 Base-Backbone interact. energy: -1.411 local terms energy: -198.781746 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -42.842 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -637.898947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.898947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.774365 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -170.461 Base-Backbone interact. energy: 1.305 local terms energy: -198.849446 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -47.147 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -584.824214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.824214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342352 (E_RNA) where: Base-Base interactions energy: -408.605 where: short stacking energy: -145.265 Base-Backbone interact. energy: -1.432 local terms energy: -178.305626 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -40.850 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -550.118588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.118588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.124030 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.798 local terms energy: -174.164089 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -38.813 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -570.751756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.751756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.147670 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -149.491 Base-Backbone interact. energy: 1.192 local terms energy: -183.073582 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -43.598 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: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -537.504571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815943 (E_RNA) where: Base-Base interactions energy: -376.934 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.370 local terms energy: -162.512121 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -718.370999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.370999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.739381 (E_RNA) where: Base-Base interactions energy: -500.611 where: short stacking energy: -193.044 Base-Backbone interact. energy: -0.188 local terms energy: -218.939848 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -707.641650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.641650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.790287 (E_RNA) where: Base-Base interactions energy: -499.465 where: short stacking energy: -175.531 Base-Backbone interact. energy: -1.981 local terms energy: -207.344551 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -691.852086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.852086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.776192 (E_RNA) where: Base-Base interactions energy: -488.284 where: short stacking energy: -181.482 Base-Backbone interact. energy: -2.300 local terms energy: -202.191533 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -55.992 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -659.114441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.114441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.056611 (E_RNA) where: Base-Base interactions energy: -456.175 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.645 local terms energy: -203.236340 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -46.709 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -628.985533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.985533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.326285 (E_RNA) where: Base-Base interactions energy: -450.182 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.815 local terms energy: -178.329361 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -46.159 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -643.107917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.107917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.090897 (E_RNA) where: Base-Base interactions energy: -451.018 where: short stacking energy: -166.773 Base-Backbone interact. energy: 0.551 local terms energy: -193.623966 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -44.980 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -605.325577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.325577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.449220 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.835 local terms energy: -171.527502 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -46.189 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -561.146184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787097 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -139.509 Base-Backbone interact. energy: -1.417 local terms energy: -162.380047 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -32.687 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -555.212005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928301 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.361 local terms energy: -156.352440 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -43.472 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -520.067892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.067892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862589 (E_RNA) where: Base-Base interactions energy: -366.361 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.004 local terms energy: -156.497783 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -35.613 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -718.154090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.154090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.699892 (E_RNA) where: Base-Base interactions energy: -504.051 where: short stacking energy: -197.370 Base-Backbone interact. energy: -1.486 local terms energy: -213.163170 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -52.671 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -708.511494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.511494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.789129 (E_RNA) where: Base-Base interactions energy: -500.103 where: short stacking energy: -189.658 Base-Backbone interact. energy: -1.413 local terms energy: -208.273171 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -55.654 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -677.608639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.608639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.547478 (E_RNA) where: Base-Base interactions energy: -476.141 where: short stacking energy: -191.544 Base-Backbone interact. energy: -1.134 local terms energy: -201.272813 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.939 (S_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: 194 Temperature: 1.050000 Total energy: -657.052298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.052298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.576708 (E_RNA) where: Base-Base interactions energy: -456.659 where: short stacking energy: -178.941 Base-Backbone interact. energy: 2.271 local terms energy: -203.189146 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -47.448 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -606.544638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.544638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805613 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -151.540 Base-Backbone interact. energy: -1.195 local terms energy: -195.734509 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -41.653 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -626.708911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.708911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.984215 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.881 local terms energy: -190.647535 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -45.506 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: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -606.592679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094785 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.010 local terms energy: -182.698466 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -33.254 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -580.217014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.217014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778234 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.391 local terms energy: -183.789358 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.743 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -558.494479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.494479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376068 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.465 local terms energy: -175.017183 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -42.019 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -512.910875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.910875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.937174 (E_RNA) where: Base-Base interactions energy: -386.037 where: short stacking energy: -138.779 Base-Backbone interact. energy: 8.073 local terms energy: -136.972717 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -729.141616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.141616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.881600 (E_RNA) where: Base-Base interactions energy: -500.403 where: short stacking energy: -203.661 Base-Backbone interact. energy: -0.671 local terms energy: -228.807378 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -59.461 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -701.655447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.655447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.902160 (E_RNA) where: Base-Base interactions energy: -485.762 where: short stacking energy: -171.996 Base-Backbone interact. energy: -4.475 local terms energy: -211.664991 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.247 (S_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: 195 Temperature: 1.000000 Total energy: -676.329552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.329552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.230071 (E_RNA) where: Base-Base interactions energy: -457.613 where: short stacking energy: -183.279 Base-Backbone interact. energy: -3.303 local terms energy: -216.314667 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -54.875 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -657.119416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.119416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.098863 (E_RNA) where: Base-Base interactions energy: -451.440 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.701 local terms energy: -205.957931 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -54.980 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -632.867841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.867841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.863376 (E_RNA) where: Base-Base interactions energy: -448.346 where: short stacking energy: -170.132 Base-Backbone interact. energy: 1.140 local terms energy: -186.657139 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.996 (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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -587.066704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.351862 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.556 local terms energy: -185.842832 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -39.110 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -599.360848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.360848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902486 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.573 local terms energy: -177.814888 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 3.542 (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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -558.979795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.960658 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -152.711 Base-Backbone interact. energy: -1.233 local terms energy: -172.526781 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -41.168 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -538.714663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.234883 (E_RNA) where: Base-Base interactions energy: -359.751 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.161 local terms energy: -179.322566 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.056 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -494.843568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.081978 (E_RNA) where: Base-Base interactions energy: -341.391 where: short stacking energy: -117.768 Base-Backbone interact. energy: 1.803 local terms energy: -156.494171 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -30.940 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: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -714.832161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.832161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.919894 (E_RNA) where: Base-Base interactions energy: -492.159 where: short stacking energy: -190.795 Base-Backbone interact. energy: -1.253 local terms energy: -221.507925 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -717.810580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.810580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.065457 (E_RNA) where: Base-Base interactions energy: -496.238 where: short stacking energy: -183.759 Base-Backbone interact. energy: -0.552 local terms energy: -221.275467 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -59.388 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -681.948199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.948199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.149239 (E_RNA) where: Base-Base interactions energy: -467.956 where: short stacking energy: -181.071 Base-Backbone interact. energy: 0.247 local terms energy: -214.440978 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -51.152 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: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -652.258109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.258109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.876957 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.033 local terms energy: -214.497762 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -48.651 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -603.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.683010 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -141.151 Base-Backbone interact. energy: 0.024 local terms energy: -189.822236 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 6.241 (S_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: 196 Temperature: 1.150000 Total energy: -624.827366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.827366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.518295 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.003 local terms energy: -202.716996 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.369 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -628.236996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.236996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.071199 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -163.424 Base-Backbone interact. energy: 2.397 local terms energy: -190.019134 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -54.032 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: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -592.799785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156409 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.376 local terms energy: -181.737984 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -45.654 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -510.638682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.638682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.788322 (E_RNA) where: Base-Base interactions energy: -338.294 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.365 local terms energy: -175.129458 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -534.023094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.023094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.565493 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -144.985 Base-Backbone interact. energy: -1.961 local terms energy: -167.668721 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -38.019 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -703.244277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.244277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.911851 (E_RNA) where: Base-Base interactions energy: -485.935 where: short stacking energy: -178.301 Base-Backbone interact. energy: 0.106 local terms energy: -218.082191 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -53.733 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: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -698.061473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.061473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.643568 (E_RNA) where: Base-Base interactions energy: -498.590 where: short stacking energy: -184.364 Base-Backbone interact. energy: 0.539 local terms energy: -200.592225 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -50.627 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -669.252217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.252217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.853652 (E_RNA) where: Base-Base interactions energy: -450.984 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.275 local terms energy: -218.595476 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 0.601 (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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -659.148068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.148068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.812322 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.864 local terms energy: -210.496515 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -53.762 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -593.811838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336383 (E_RNA) where: Base-Base interactions energy: -422.959 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.595 local terms energy: -170.782143 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -36.546 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -621.378528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.378528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.979375 (E_RNA) where: Base-Base interactions energy: -457.765 where: short stacking energy: -158.914 Base-Backbone interact. energy: 4.335 local terms energy: -168.550055 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.601 (S_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: 197 Temperature: 1.200000 Total energy: -615.836343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.836343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.495037 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -164.074 Base-Backbone interact. energy: 0.536 local terms energy: -179.038262 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.659 (S_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: 197 Temperature: 1.250000 Total energy: -584.275287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018951 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -149.152 Base-Backbone interact. energy: -2.812 local terms energy: -186.058154 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -42.222 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -509.706034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.706034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.492703 (E_RNA) where: Base-Base interactions energy: -362.132 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.937 local terms energy: -147.423475 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -32.993 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -533.511636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.750989 (E_RNA) where: Base-Base interactions energy: -368.897 where: short stacking energy: -129.600 Base-Backbone interact. energy: -1.683 local terms energy: -165.170955 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -35.956 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -720.871166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.871166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.726386 (E_RNA) where: Base-Base interactions energy: -504.004 where: short stacking energy: -187.365 Base-Backbone interact. energy: -2.618 local terms energy: -215.104423 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -53.000 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -713.512808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.512808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.949225 (E_RNA) where: Base-Base interactions energy: -502.025 where: short stacking energy: -191.831 Base-Backbone interact. energy: -1.023 local terms energy: -210.900894 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -51.715 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -670.616020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.616020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.128884 (E_RNA) where: Base-Base interactions energy: -470.617 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.450 local terms energy: -200.062657 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.085 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -678.004948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.004948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.304876 (E_RNA) where: Base-Base interactions energy: -462.007 where: short stacking energy: -173.577 Base-Backbone interact. energy: 0.940 local terms energy: -217.237798 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -53.225 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -612.397113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.109341 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.396 local terms energy: -190.094692 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -43.536 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -585.707974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.238850 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -150.894 Base-Backbone interact. energy: 0.993 local terms energy: -185.431980 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -34.625 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -593.141070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.391300 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.769 local terms energy: -178.806891 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -46.783 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -592.361783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597682 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -153.245 Base-Backbone interact. energy: 1.995 local terms energy: -168.921992 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -47.935 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -562.200113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.200113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240145 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.424 local terms energy: -174.087844 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -35.291 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -512.744917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.744917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.822155 (E_RNA) where: Base-Base interactions energy: -362.270 where: short stacking energy: -140.761 Base-Backbone interact. energy: 0.470 local terms energy: -157.021941 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -720.579671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.579671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.841661 (E_RNA) where: Base-Base interactions energy: -502.303 where: short stacking energy: -182.193 Base-Backbone interact. energy: -1.216 local terms energy: -217.322551 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -52.287 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -706.366986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.366986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.135260 (E_RNA) where: Base-Base interactions energy: -497.297 where: short stacking energy: -176.573 Base-Backbone interact. energy: 1.786 local terms energy: -211.624435 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -53.072 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -671.505824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.505824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.749494 (E_RNA) where: Base-Base interactions energy: -470.443 where: short stacking energy: -171.423 Base-Backbone interact. energy: -1.101 local terms energy: -200.205956 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -48.211 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -659.289106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.289106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.816018 (E_RNA) where: Base-Base interactions energy: -454.544 where: short stacking energy: -172.625 Base-Backbone interact. energy: 0.063 local terms energy: -205.334886 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -46.851 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -634.175387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.175387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.603936 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -174.017 Base-Backbone interact. energy: -1.032 local terms energy: -195.031380 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.159 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -617.768330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.768330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.010603 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -165.595 Base-Backbone interact. energy: 3.540 local terms energy: -189.098847 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -578.297917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159232 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.673 local terms energy: -184.407910 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -39.866 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -606.540380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.516761 (E_RNA) where: Base-Base interactions energy: -448.580 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.694 local terms energy: -158.243030 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -42.017 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -543.362089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.362089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684014 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -150.284 Base-Backbone interact. energy: -1.998 local terms energy: -166.437995 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -43.887 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -513.763013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.763013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.349945 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -121.236 Base-Backbone interact. energy: 3.419 local terms energy: -165.721889 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 4.587 (S_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: 200 Temperature: 0.900000 Total energy: -708.172946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.172946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.910563 (E_RNA) where: Base-Base interactions energy: -488.322 where: short stacking energy: -179.394 Base-Backbone interact. energy: -2.147 local terms energy: -218.442046 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -57.546 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -712.595904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.595904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.804028 (E_RNA) where: Base-Base interactions energy: -503.591 where: short stacking energy: -181.289 Base-Backbone interact. energy: -0.830 local terms energy: -208.383129 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -54.839 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: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -674.969178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.969178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.338084 (E_RNA) where: Base-Base interactions energy: -475.646 where: short stacking energy: -177.457 Base-Backbone interact. energy: -1.636 local terms energy: -198.055847 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -43.297 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: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -655.551186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.551186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.481651 (E_RNA) where: Base-Base interactions energy: -457.331 where: short stacking energy: -167.285 Base-Backbone interact. energy: -2.217 local terms energy: -196.933847 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -45.632 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -615.750328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.750328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.733916 (E_RNA) where: Base-Base interactions energy: -425.006 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.598 local terms energy: -191.130599 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.040 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -626.938656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.938656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.312035 (E_RNA) where: Base-Base interactions energy: -446.843 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.466 local terms energy: -180.002760 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -47.891 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -589.808043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487486 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.006 local terms energy: -189.900562 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -38.056 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -581.598212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389515 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -148.874 Base-Backbone interact. energy: 0.216 local terms energy: -178.537308 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -47.355 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -550.316811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.926929 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -137.372 Base-Backbone interact. energy: -1.406 local terms energy: -167.298222 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -30.201 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -526.277180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.277180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994463 (E_RNA) where: Base-Base interactions energy: -347.709 where: short stacking energy: -113.593 Base-Backbone interact. energy: -1.809 local terms energy: -177.476785 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -32.003 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: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -708.992789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.992789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.598981 (E_RNA) where: Base-Base interactions energy: -496.927 where: short stacking energy: -188.623 Base-Backbone interact. energy: -0.698 local terms energy: -211.974238 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.148 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -714.118208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.118208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.293499 (E_RNA) where: Base-Base interactions energy: -500.828 where: short stacking energy: -180.401 Base-Backbone interact. energy: -0.702 local terms energy: -212.762901 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -59.082 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -683.656501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.656501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.126927 (E_RNA) where: Base-Base interactions energy: -469.238 where: short stacking energy: -180.803 Base-Backbone interact. energy: -2.051 local terms energy: -212.838439 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -55.150 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -654.418660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.418660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.146401 (E_RNA) where: Base-Base interactions energy: -444.834 where: short stacking energy: -176.367 Base-Backbone interact. energy: -3.336 local terms energy: -206.976416 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -53.431 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -666.887739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.887739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.826416 (E_RNA) where: Base-Base interactions energy: -457.998 where: short stacking energy: -174.292 Base-Backbone interact. energy: -1.126 local terms energy: -209.701969 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -57.765 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -627.114503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.114503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.443234 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.502 local terms energy: -193.828939 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -587.616905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744788 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -150.771 Base-Backbone interact. energy: 0.802 local terms energy: -164.512633 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -35.859 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -571.554007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.554007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743208 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -165.929 Base-Backbone interact. energy: 0.921 local terms energy: -174.506190 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -518.085997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.085997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024003 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -144.978 Base-Backbone interact. energy: 0.665 local terms energy: -155.374349 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -513.774707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.774707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.068618 (E_RNA) where: Base-Base interactions energy: -362.199 where: short stacking energy: -134.427 Base-Backbone interact. energy: 2.618 local terms energy: -156.487918 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -716.027255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.027255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.811144 (E_RNA) where: Base-Base interactions energy: -504.344 where: short stacking energy: -182.626 Base-Backbone interact. energy: 0.282 local terms energy: -213.749531 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -57.040 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -702.607040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.607040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.110942 (E_RNA) where: Base-Base interactions energy: -497.160 where: short stacking energy: -189.596 Base-Backbone interact. energy: 0.759 local terms energy: -206.709775 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -53.471 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -670.416626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.416626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.381411 (E_RNA) where: Base-Base interactions energy: -460.421 where: short stacking energy: -177.433 Base-Backbone interact. energy: -1.883 local terms energy: -209.077911 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -654.672141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.672141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.470833 (E_RNA) where: Base-Base interactions energy: -460.909 where: short stacking energy: -175.959 Base-Backbone interact. energy: -1.249 local terms energy: -193.312997 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -46.890 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -635.196742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.196742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.030158 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.524 local terms energy: -212.056747 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -47.021 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -605.537156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.537156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.286067 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.626 local terms energy: -187.500844 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -46.563 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -604.258828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.258828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025133 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -148.930 Base-Backbone interact. energy: 0.314 local terms energy: -185.234525 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.766 (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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -596.702944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845315 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -164.503 Base-Backbone interact. energy: 5.899 local terms energy: -178.612053 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.743 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -560.306926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225252 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -139.812 Base-Backbone interact. energy: -1.035 local terms energy: -160.328409 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 1.918 (S_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: 202 Temperature: 1.350000 Total energy: -499.067359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.067359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538298 (E_RNA) where: Base-Base interactions energy: -347.149 where: short stacking energy: -132.105 Base-Backbone interact. energy: -1.368 local terms energy: -155.021362 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 4.471 (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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -710.293688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.293688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.629284 (E_RNA) where: Base-Base interactions energy: -498.603 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.349 local terms energy: -211.676361 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -48.758 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: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -697.842848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.842848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.307227 (E_RNA) where: Base-Base interactions energy: -485.023 where: short stacking energy: -185.192 Base-Backbone interact. energy: 0.543 local terms energy: -213.826453 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -55.927 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -653.313484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.313484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.668946 (E_RNA) where: Base-Base interactions energy: -448.019 where: short stacking energy: -169.189 Base-Backbone interact. energy: -1.246 local terms energy: -204.404817 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -56.950 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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -667.988285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.988285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.597696 (E_RNA) where: Base-Base interactions energy: -461.086 where: short stacking energy: -174.069 Base-Backbone interact. energy: 0.205 local terms energy: -208.716023 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -53.053 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -650.935729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.935729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.266677 (E_RNA) where: Base-Base interactions energy: -462.653 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.095 local terms energy: -188.518454 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -52.347 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -599.096488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.096488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493768 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.662 local terms energy: -178.385240 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -38.300 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -585.632092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377037 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -152.887 Base-Backbone interact. energy: 1.691 local terms energy: -189.110057 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -42.042 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -577.908894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735416 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -161.016 Base-Backbone interact. energy: -1.976 local terms energy: -174.836811 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.118 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -567.582830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.629860 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -163.992 Base-Backbone interact. energy: 1.007 local terms energy: -162.256248 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 1.047 (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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -539.446991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.450012 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -137.780 Base-Backbone interact. energy: -1.381 local terms energy: -152.475998 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -34.129 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -710.240793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.240793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.456324 (E_RNA) where: Base-Base interactions energy: -489.110 where: short stacking energy: -195.356 Base-Backbone interact. energy: 0.500 local terms energy: -221.846574 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -52.416 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: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -704.341713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.341713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.206046 (E_RNA) where: Base-Base interactions energy: -486.605 where: short stacking energy: -191.587 Base-Backbone interact. energy: -0.721 local terms energy: -217.879940 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -56.188 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -694.206380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.206380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.633503 (E_RNA) where: Base-Base interactions energy: -480.113 where: short stacking energy: -169.896 Base-Backbone interact. energy: -1.235 local terms energy: -213.284890 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -50.492 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -653.403748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.403748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.206408 (E_RNA) where: Base-Base interactions energy: -450.530 where: short stacking energy: -181.219 Base-Backbone interact. energy: -1.846 local terms energy: -201.830328 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -55.550 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -609.608471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.608471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249753 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.577 local terms energy: -175.413580 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -45.812 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: 204 Temperature: 1.150000 Total energy: -625.009572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.009572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.378059 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.289 local terms energy: -187.196276 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 1.368 (S_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: 204 Temperature: 1.200000 Total energy: -576.842290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458059 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.223 local terms energy: -182.231010 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -43.814 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -565.089107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180160 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.290 local terms energy: -193.885218 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -523.891368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.891368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536301 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -130.407 Base-Backbone interact. energy: -1.846 local terms energy: -149.985519 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -39.403 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -527.558311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.371414 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.185 local terms energy: -164.193853 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -40.206 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -726.113497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.359570 (E_RNA) where: Base-Base interactions energy: -521.518 where: short stacking energy: -192.892 Base-Backbone interact. energy: -0.746 local terms energy: -204.095298 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.246 (S_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: 205 Temperature: 0.950000 Total energy: -707.765796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.765796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.283344 (E_RNA) where: Base-Base interactions energy: -489.014 where: short stacking energy: -193.836 Base-Backbone interact. energy: -0.221 local terms energy: -219.048466 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -55.896 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: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -679.555337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.555337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.274855 (E_RNA) where: Base-Base interactions energy: -474.270 where: short stacking energy: -179.450 Base-Backbone interact. energy: -0.554 local terms energy: -205.450875 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -49.990 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -671.778239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.016822 (E_RNA) where: Base-Base interactions energy: -459.924 where: short stacking energy: -180.073 Base-Backbone interact. energy: -1.481 local terms energy: -210.611722 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -639.567734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.567734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.907005 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.741 local terms energy: -201.751327 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.339 (S_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: 205 Temperature: 1.150000 Total energy: -648.108611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.108611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.692855 (E_RNA) where: Base-Base interactions energy: -452.004 where: short stacking energy: -168.262 Base-Backbone interact. energy: 1.247 local terms energy: -197.935552 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -48.039 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -587.525466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143847 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -158.211 Base-Backbone interact. energy: 0.357 local terms energy: -173.803504 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -46.659 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -561.308620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.499460 (E_RNA) where: Base-Base interactions energy: -375.431 where: short stacking energy: -150.986 Base-Backbone interact. energy: -1.723 local terms energy: -185.345275 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -43.630 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -569.002645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952498 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -137.375 Base-Backbone interact. energy: 0.813 local terms energy: -185.733669 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.950 (S_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: 205 Temperature: 1.350000 Total energy: -491.439669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.786393 (E_RNA) where: Base-Base interactions energy: -353.530 where: short stacking energy: -128.453 Base-Backbone interact. energy: -1.105 local terms energy: -139.150692 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 2.347 (S_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: 206 Temperature: 0.900000 Total energy: -751.749637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.749637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.487183 (E_RNA) where: Base-Base interactions energy: -532.303 where: short stacking energy: -199.857 Base-Backbone interact. energy: 1.469 local terms energy: -221.653171 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -58.672 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -703.098600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.098600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.861727 (E_RNA) where: Base-Base interactions energy: -503.514 where: short stacking energy: -180.441 Base-Backbone interact. energy: -0.841 local terms energy: -199.506344 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -51.759 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: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -677.658484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.658484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.239514 (E_RNA) where: Base-Base interactions energy: -467.174 where: short stacking energy: -178.916 Base-Backbone interact. energy: -0.788 local terms energy: -210.277218 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -52.380 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -673.430686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.430686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.203524 (E_RNA) where: Base-Base interactions energy: -467.139 where: short stacking energy: -178.901 Base-Backbone interact. energy: -0.531 local terms energy: -206.533465 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -45.324 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -638.876786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.876786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.383961 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -158.305 Base-Backbone interact. energy: 0.797 local terms energy: -195.270684 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -53.084 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -612.977881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.977881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.541614 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.583 local terms energy: -185.447163 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -45.438 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -609.284974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.284974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.767380 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -148.213 Base-Backbone interact. energy: -1.262 local terms energy: -197.014288 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 1.482 (S_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: 206 Temperature: 1.250000 Total energy: -558.029502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.029502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674497 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -147.104 Base-Backbone interact. energy: 0.831 local terms energy: -173.786937 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -36.016 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -523.277857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.277857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.079236 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -124.683 Base-Backbone interact. energy: -1.473 local terms energy: -156.316758 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -38.282 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -542.443047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.443047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.887958 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -134.365 Base-Backbone interact. energy: 2.683 local terms energy: -165.868417 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 4.445 (S_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: 207 Temperature: 0.900000 Total energy: -747.669858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.669858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.375566 (E_RNA) where: Base-Base interactions energy: -530.104 where: short stacking energy: -196.498 Base-Backbone interact. energy: 0.278 local terms energy: -218.549799 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: 0.706 (S_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: 207 Temperature: 0.950000 Total energy: -695.519364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.519364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.819483 (E_RNA) where: Base-Base interactions energy: -477.908 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.094 local terms energy: -217.818251 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -56.825 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -667.782885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.782885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.915741 (E_RNA) where: Base-Base interactions energy: -454.607 where: short stacking energy: -175.166 Base-Backbone interact. energy: -1.101 local terms energy: -213.207759 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -50.510 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -642.968958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.968958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.384745 (E_RNA) where: Base-Base interactions energy: -454.168 where: short stacking energy: -160.315 Base-Backbone interact. energy: 0.955 local terms energy: -191.170877 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -42.885 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -659.157725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.157725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.826971 (E_RNA) where: Base-Base interactions energy: -474.370 where: short stacking energy: -169.038 Base-Backbone interact. energy: 0.163 local terms energy: -185.620347 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -47.293 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: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -621.893559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.893559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.488589 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -156.162 Base-Backbone interact. energy: -1.357 local terms energy: -177.398803 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -38.429 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: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -580.164817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460758 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -157.388 Base-Backbone interact. energy: 0.896 local terms energy: -177.693249 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -45.554 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: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -538.442426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.056941 (E_RNA) where: Base-Base interactions energy: -353.695 where: short stacking energy: -127.046 Base-Backbone interact. energy: -1.575 local terms energy: -183.786652 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -36.130 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -558.491944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.491944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353301 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -158.106 Base-Backbone interact. energy: 0.688 local terms energy: -180.042108 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -494.011878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.564363 (E_RNA) where: Base-Base interactions energy: -349.696 where: short stacking energy: -131.763 Base-Backbone interact. energy: 1.319 local terms energy: -147.186868 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -28.758 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: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -731.545144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.545144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.136443 (E_RNA) where: Base-Base interactions energy: -507.136 where: short stacking energy: -194.138 Base-Backbone interact. energy: -0.603 local terms energy: -224.397587 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -64.377 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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -714.243484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.243484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.214845 (E_RNA) where: Base-Base interactions energy: -504.690 where: short stacking energy: -179.885 Base-Backbone interact. energy: -0.091 local terms energy: -210.433868 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -53.310 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: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -686.057634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.057634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.733967 (E_RNA) where: Base-Base interactions energy: -471.131 where: short stacking energy: -179.748 Base-Backbone interact. energy: -1.719 local terms energy: -213.884406 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -53.377 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -647.980342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.980342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.005326 (E_RNA) where: Base-Base interactions energy: -455.469 where: short stacking energy: -148.493 Base-Backbone interact. energy: -2.094 local terms energy: -191.442683 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -50.683 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: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -649.772748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.772748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.257092 (E_RNA) where: Base-Base interactions energy: -455.003 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.578 local terms energy: -194.676593 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -51.626 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -594.364022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.364022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928175 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.885 local terms energy: -179.747037 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -37.677 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -606.366544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.366544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.909798 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -151.952 Base-Backbone interact. energy: 3.014 local terms energy: -188.723622 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.543 (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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -564.158637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.757735 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.937 local terms energy: -175.121229 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -36.837 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -579.310564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.310564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756832 (E_RNA) where: Base-Base interactions energy: -398.226 where: short stacking energy: -148.788 Base-Backbone interact. energy: -1.012 local terms energy: -180.519098 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -40.847 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -507.417016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.417016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.305016 (E_RNA) where: Base-Base interactions energy: -351.895 where: short stacking energy: -133.595 Base-Backbone interact. energy: 0.299 local terms energy: -156.709684 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -32.230 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -733.350938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.350938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.624935 (E_RNA) where: Base-Base interactions energy: -511.219 where: short stacking energy: -193.268 Base-Backbone interact. energy: -1.649 local terms energy: -221.756754 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -56.437 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -680.879571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.879571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.369195 (E_RNA) where: Base-Base interactions energy: -472.526 where: short stacking energy: -179.420 Base-Backbone interact. energy: -0.607 local terms energy: -208.236630 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -56.769 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -694.250033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.250033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.801119 (E_RNA) where: Base-Base interactions energy: -483.755 where: short stacking energy: -171.083 Base-Backbone interact. energy: 1.911 local terms energy: -212.956974 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -54.896 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -670.949085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.949085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.523116 (E_RNA) where: Base-Base interactions energy: -475.433 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.816 local terms energy: -196.274588 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -46.468 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -652.774593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.774593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.053224 (E_RNA) where: Base-Base interactions energy: -457.021 where: short stacking energy: -156.567 Base-Backbone interact. energy: -1.462 local terms energy: -196.570479 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -45.108 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -623.456406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.456406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.172897 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.014 local terms energy: -188.092235 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -39.826 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -605.475544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.475544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233660 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -153.629 Base-Backbone interact. energy: -2.137 local terms energy: -180.470329 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -46.959 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -553.251694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201800 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.091 local terms energy: -189.008029 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -41.299 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -505.646899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.646899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.660380 (E_RNA) where: Base-Base interactions energy: -348.377 where: short stacking energy: -134.809 Base-Backbone interact. energy: 0.044 local terms energy: -158.326908 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -34.366 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -505.239625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.239625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.989259 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -140.747 Base-Backbone interact. energy: 1.111 local terms energy: -169.695304 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -35.311 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -717.212941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.212941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.192909 (E_RNA) where: Base-Base interactions energy: -501.572 where: short stacking energy: -185.423 Base-Backbone interact. energy: -1.552 local terms energy: -216.068505 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -62.903 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: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -696.683222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.683222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.355798 (E_RNA) where: Base-Base interactions energy: -474.607 where: short stacking energy: -175.785 Base-Backbone interact. energy: 0.470 local terms energy: -223.218226 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -53.470 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -672.073652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.073652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.674005 (E_RNA) where: Base-Base interactions energy: -470.740 where: short stacking energy: -189.398 Base-Backbone interact. energy: -1.301 local terms energy: -200.632904 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -52.964 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -681.631469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.631469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.033485 (E_RNA) where: Base-Base interactions energy: -473.599 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.535 local terms energy: -207.898728 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -55.684 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -649.864722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.864722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.246871 (E_RNA) where: Base-Base interactions energy: -451.522 where: short stacking energy: -166.550 Base-Backbone interact. energy: -1.443 local terms energy: -198.282261 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -52.242 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -617.940207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.940207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.645870 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -145.479 Base-Backbone interact. energy: -1.100 local terms energy: -186.660819 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -607.070265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703236 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -153.352 Base-Backbone interact. energy: 0.237 local terms energy: -179.542097 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -45.320 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -576.851099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010114 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -153.337 Base-Backbone interact. energy: 1.883 local terms energy: -178.778861 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -43.627 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: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -558.681555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.668380 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.545 local terms energy: -178.476092 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -40.364 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -518.991289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.635962 (E_RNA) where: Base-Base interactions energy: -353.989 where: short stacking energy: -144.674 Base-Backbone interact. energy: 2.120 local terms energy: -168.766618 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -40.111 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -723.940158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.940158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.323682 (E_RNA) where: Base-Base interactions energy: -485.709 where: short stacking energy: -185.403 Base-Backbone interact. energy: -2.032 local terms energy: -237.583187 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. 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: -691.819201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.819201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.343272 (E_RNA) where: Base-Base interactions energy: -473.914 where: short stacking energy: -180.548 Base-Backbone interact. energy: 0.767 local terms energy: -220.196646 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -54.890 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -688.939738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.939738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.118325 (E_RNA) where: Base-Base interactions energy: -484.674 where: short stacking energy: -187.605 Base-Backbone interact. energy: -2.146 local terms energy: -203.299144 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -56.332 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -662.847978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.847978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.300305 (E_RNA) where: Base-Base interactions energy: -460.233 where: short stacking energy: -172.739 Base-Backbone interact. energy: -1.139 local terms energy: -201.927885 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -57.765 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -645.969737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.969737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.179951 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -173.145 Base-Backbone interact. energy: 0.680 local terms energy: -193.446138 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -56.139 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -610.813470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.813470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061830 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -154.920 Base-Backbone interact. energy: 4.029 local terms energy: -192.109196 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -37.803 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -606.612605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.612605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.900056 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -177.949 Base-Backbone interact. energy: 0.181 local terms energy: -182.390732 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.728 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -587.744665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298400 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -148.006 Base-Backbone interact. energy: -1.698 local terms energy: -178.751245 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -42.279 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -543.164637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.164637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.808279 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.691 local terms energy: -176.410553 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -43.581 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -515.340193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.101120 (E_RNA) where: Base-Base interactions energy: -365.922 where: short stacking energy: -145.728 Base-Backbone interact. energy: -1.411 local terms energy: -150.767879 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -36.524 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -707.645720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.645720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.980540 (E_RNA) where: Base-Base interactions energy: -488.442 where: short stacking energy: -179.486 Base-Backbone interact. energy: -1.871 local terms energy: -218.666771 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -57.919 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -705.183890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.183890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.909605 (E_RNA) where: Base-Base interactions energy: -485.955 where: short stacking energy: -185.426 Base-Backbone interact. energy: -0.252 local terms energy: -219.701778 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -49.625 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -681.204711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.204711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.796149 (E_RNA) where: Base-Base interactions energy: -482.001 where: short stacking energy: -176.539 Base-Backbone interact. energy: 1.062 local terms energy: -200.856718 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -45.198 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -677.482653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.482653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.790142 (E_RNA) where: Base-Base interactions energy: -460.306 where: short stacking energy: -179.230 Base-Backbone interact. energy: -0.775 local terms energy: -217.709987 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -57.029 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -625.467464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.467464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.440725 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.607 local terms energy: -186.711827 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -44.194 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -639.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.263543 (E_RNA) where: Base-Base interactions energy: -459.612 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.236 local terms energy: -180.415408 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -52.734 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: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -599.037140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.436811 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -162.059 Base-Backbone interact. energy: 4.365 local terms energy: -186.835878 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.400 (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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -578.318622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336447 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -138.502 Base-Backbone interact. energy: -2.672 local terms energy: -176.810497 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 2.018 (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: 212 Temperature: 1.300000 Total energy: -543.180922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946978 (E_RNA) where: Base-Base interactions energy: -380.968 where: short stacking energy: -154.495 Base-Backbone interact. energy: -1.745 local terms energy: -162.234004 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 1.766 (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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -523.812284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.812284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832317 (E_RNA) where: Base-Base interactions energy: -368.554 where: short stacking energy: -123.259 Base-Backbone interact. energy: -0.304 local terms energy: -155.974519 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -29.632 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -710.232096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.232096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.146529 (E_RNA) where: Base-Base interactions energy: -485.057 where: short stacking energy: -179.245 Base-Backbone interact. energy: -2.563 local terms energy: -223.525874 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -57.533 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -713.531829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.531829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.329385 (E_RNA) where: Base-Base interactions energy: -486.846 where: short stacking energy: -182.481 Base-Backbone interact. energy: 2.750 local terms energy: -230.233734 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -54.177 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -694.866439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.866439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.181883 (E_RNA) where: Base-Base interactions energy: -485.276 where: short stacking energy: -177.512 Base-Backbone interact. energy: 0.713 local terms energy: -210.618974 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -52.904 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -656.319349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.319349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.753897 (E_RNA) where: Base-Base interactions energy: -458.846 where: short stacking energy: -171.005 Base-Backbone interact. energy: 0.845 local terms energy: -198.752824 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -41.514 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -640.954499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.954499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.562446 (E_RNA) where: Base-Base interactions energy: -451.807 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.678 local terms energy: -189.076819 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -632.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.330974 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -163.102 Base-Backbone interact. energy: -1.850 local terms energy: -194.288700 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -45.170 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: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -599.591326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011994 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -167.927 Base-Backbone interact. energy: 3.902 local terms energy: -177.042321 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -43.999 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -558.520034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046429 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.647 local terms energy: -170.435724 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -43.117 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -559.838255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574801 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -145.211 Base-Backbone interact. energy: 0.018 local terms energy: -152.415826 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -38.416 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -561.253370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.253370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.347967 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.409 local terms energy: -179.642930 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -713.354947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.354947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.382008 (E_RNA) where: Base-Base interactions energy: -505.044 where: short stacking energy: -185.531 Base-Backbone interact. energy: 0.333 local terms energy: -208.671385 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -708.741623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.741623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.751726 (E_RNA) where: Base-Base interactions energy: -486.834 where: short stacking energy: -191.003 Base-Backbone interact. energy: 0.423 local terms energy: -223.339939 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -57.187 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -689.232196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.232196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.582580 (E_RNA) where: Base-Base interactions energy: -477.208 where: short stacking energy: -174.141 Base-Backbone interact. energy: 0.822 local terms energy: -213.197057 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -55.082 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -661.406439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.406439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.015041 (E_RNA) where: Base-Base interactions energy: -463.122 where: short stacking energy: -178.779 Base-Backbone interact. energy: -0.486 local terms energy: -198.406876 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.609 (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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -641.740459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.740459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.470681 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -166.584 Base-Backbone interact. energy: 0.324 local terms energy: -214.697781 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -646.850995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.850995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.929891 (E_RNA) where: Base-Base interactions energy: -452.289 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.393 local terms energy: -196.247563 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 2.079 (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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -566.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974975 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.667 local terms energy: -172.763431 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -628.890637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.890637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.329192 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -161.793 Base-Backbone interact. energy: 0.159 local terms energy: -209.682547 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -57.188 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: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -552.502996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.671741 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -144.185 Base-Backbone interact. energy: -1.690 local terms energy: -177.679567 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -43.153 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -531.443005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.443005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.231294 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -141.408 Base-Backbone interact. energy: 2.141 local terms energy: -142.076056 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -35.108 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -718.033017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.033017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.422455 (E_RNA) where: Base-Base interactions energy: -503.844 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.773 local terms energy: -213.805474 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -54.346 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -698.950421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.950421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.280456 (E_RNA) where: Base-Base interactions energy: -484.652 where: short stacking energy: -180.054 Base-Backbone interact. energy: -1.305 local terms energy: -213.323346 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.330 (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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -683.132916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.132916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.596460 (E_RNA) where: Base-Base interactions energy: -473.754 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.848 local terms energy: -208.994353 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -51.221 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -673.319272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.319272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.975309 (E_RNA) where: Base-Base interactions energy: -469.516 where: short stacking energy: -174.275 Base-Backbone interact. energy: -2.348 local terms energy: -202.111056 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -51.945 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -637.945360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.945360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.191838 (E_RNA) where: Base-Base interactions energy: -449.468 where: short stacking energy: -171.531 Base-Backbone interact. energy: 0.194 local terms energy: -189.917250 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -48.687 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -632.492465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.492465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.389637 (E_RNA) where: Base-Base interactions energy: -448.790 where: short stacking energy: -171.656 Base-Backbone interact. energy: -1.135 local terms energy: -184.464993 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 1.897 (S_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: 215 Temperature: 1.200000 Total energy: -576.350490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003889 (E_RNA) where: Base-Base interactions energy: -393.586 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.386 local terms energy: -183.031829 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -49.407 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -602.375514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.375514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533715 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -142.559 Base-Backbone interact. energy: 1.601 local terms energy: -181.330802 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -39.497 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -545.812711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.645593 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -131.984 Base-Backbone interact. energy: 0.927 local terms energy: -171.674137 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -43.762 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -558.894409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394541 (E_RNA) where: Base-Base interactions energy: -375.157 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.448 local terms energy: -183.790475 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -47.753 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -720.159477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.159477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.996188 (E_RNA) where: Base-Base interactions energy: -494.381 where: short stacking energy: -191.948 Base-Backbone interact. energy: -0.683 local terms energy: -225.931560 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -62.632 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -703.563352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.563352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.489347 (E_RNA) where: Base-Base interactions energy: -518.780 where: short stacking energy: -196.726 Base-Backbone interact. energy: 0.388 local terms energy: -186.097233 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.392 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -698.222017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.222017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.554622 (E_RNA) where: Base-Base interactions energy: -494.511 where: short stacking energy: -184.764 Base-Backbone interact. energy: -1.375 local terms energy: -203.668475 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -58.477 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -669.313576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.313576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.644070 (E_RNA) where: Base-Base interactions energy: -482.973 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.442 local terms energy: -186.229031 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -631.837421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.837421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.440452 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -164.271 Base-Backbone interact. energy: -2.566 local terms energy: -195.407459 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -627.512399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.512399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.278211 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -157.858 Base-Backbone interact. energy: 0.818 local terms energy: -198.374349 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 1.766 (S_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: 216 Temperature: 1.200000 Total energy: -580.830911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862284 (E_RNA) where: Base-Base interactions energy: -396.174 where: short stacking energy: -138.986 Base-Backbone interact. energy: -2.044 local terms energy: -182.644050 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -555.789823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747786 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.836 local terms energy: -180.809370 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -48.803 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -538.882067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.882067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.547433 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -130.947 Base-Backbone interact. energy: -2.652 local terms energy: -162.877352 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -36.457 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: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -510.358777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.358777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687129 (E_RNA) where: Base-Base interactions energy: -370.474 where: short stacking energy: -121.263 Base-Backbone interact. energy: 0.454 local terms energy: -141.666747 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -724.225559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.225559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.928777 (E_RNA) where: Base-Base interactions energy: -513.092 where: short stacking energy: -188.744 Base-Backbone interact. energy: 0.095 local terms energy: -211.932078 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -58.841 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -695.408695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.408695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.749724 (E_RNA) where: Base-Base interactions energy: -484.148 where: short stacking energy: -189.658 Base-Backbone interact. energy: -0.919 local terms energy: -210.681928 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -54.786 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: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -692.478902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.478902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.017107 (E_RNA) where: Base-Base interactions energy: -473.349 where: short stacking energy: -183.941 Base-Backbone interact. energy: -0.535 local terms energy: -219.132944 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.538 (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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -672.910921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.638688 (E_RNA) where: Base-Base interactions energy: -485.543 where: short stacking energy: -169.836 Base-Backbone interact. energy: 0.681 local terms energy: -188.776414 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -43.499 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -632.574968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.574968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.495765 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -162.386 Base-Backbone interact. energy: 0.607 local terms energy: -197.882718 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -47.942 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -613.341884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.341884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.838099 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.451 local terms energy: -192.083663 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 1.496 (S_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: 217 Temperature: 1.200000 Total energy: -568.077743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391474 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -135.526 Base-Backbone interact. energy: -1.450 local terms energy: -185.245774 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -38.377 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: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -563.590314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458203 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.466 local terms energy: -154.561732 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -33.156 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -534.841214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.459457 (E_RNA) where: Base-Base interactions energy: -374.893 where: short stacking energy: -128.273 Base-Backbone interact. energy: -0.879 local terms energy: -159.687640 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -25.606 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -518.831531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.831531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.734293 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -135.357 Base-Backbone interact. energy: -1.420 local terms energy: -146.683435 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -29.398 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -723.018551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.018551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.314292 (E_RNA) where: Base-Base interactions energy: -501.238 where: short stacking energy: -190.080 Base-Backbone interact. energy: -1.352 local terms energy: -220.724527 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -57.877 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -718.031251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.031251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.498643 (E_RNA) where: Base-Base interactions energy: -508.242 where: short stacking energy: -187.982 Base-Backbone interact. energy: -2.375 local terms energy: -207.881952 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -52.644 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -700.117115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.117115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.262939 (E_RNA) where: Base-Base interactions energy: -478.495 where: short stacking energy: -181.299 Base-Backbone interact. energy: -0.369 local terms energy: -221.398849 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -61.313 Dist. restrs. and SS energy: 0.146 (S_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: 218 Temperature: 1.050000 Total energy: -674.950547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.950547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.462895 (E_RNA) where: Base-Base interactions energy: -483.541 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.464 local terms energy: -192.457684 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -634.811807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.811807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.403028 (E_RNA) where: Base-Base interactions energy: -448.565 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.884 local terms energy: -185.953637 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -43.798 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: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -622.919678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.919678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.513164 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -168.604 Base-Backbone interact. energy: -1.141 local terms energy: -193.583078 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -57.714 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: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -580.669939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.064382 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.204 local terms energy: -179.562486 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -46.910 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -550.661409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.661409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179304 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.525 local terms energy: -164.452053 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -31.928 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -542.783252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.783252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416400 (E_RNA) where: Base-Base interactions energy: -382.836 where: short stacking energy: -160.208 Base-Backbone interact. energy: 5.940 local terms energy: -167.520446 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -42.406 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -505.704891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.704891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.828960 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -133.477 Base-Backbone interact. energy: -1.422 local terms energy: -159.490654 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 9.124 (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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -737.805473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.805473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.173783 (E_RNA) where: Base-Base interactions energy: -511.306 where: short stacking energy: -184.843 Base-Backbone interact. energy: -0.617 local terms energy: -227.250735 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -715.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.052429 (E_RNA) where: Base-Base interactions energy: -497.888 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.932 local terms energy: -217.232906 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -57.569 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -711.964760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.964760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.449372 (E_RNA) where: Base-Base interactions energy: -495.397 where: short stacking energy: -180.467 Base-Backbone interact. energy: 1.178 local terms energy: -218.230537 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -54.683 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -663.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.015233 (E_RNA) where: Base-Base interactions energy: -465.336 where: short stacking energy: -165.820 Base-Backbone interact. energy: -1.727 local terms energy: -196.952035 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -51.078 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -630.232477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.232477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.650758 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -168.998 Base-Backbone interact. energy: -1.010 local terms energy: -198.438819 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -619.323512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.323512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.821802 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.764 local terms energy: -192.425754 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.208 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -579.807276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.807276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464156 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -146.063 Base-Backbone interact. energy: 1.728 local terms energy: -173.123326 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -37.755 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -585.836231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.836231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731025 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -152.241 Base-Backbone interact. energy: -2.270 local terms energy: -165.436358 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -44.741 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -552.243306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.243306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542508 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.119 local terms energy: -185.207565 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.311 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -481.408129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.351586 (E_RNA) where: Base-Base interactions energy: -332.367 where: short stacking energy: -130.544 Base-Backbone interact. energy: 0.282 local terms energy: -163.266505 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 13.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -728.627793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.627793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.015953 (E_RNA) where: Base-Base interactions energy: -500.714 where: short stacking energy: -191.473 Base-Backbone interact. energy: 0.511 local terms energy: -229.812977 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -706.988376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.988376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.005995 (E_RNA) where: Base-Base interactions energy: -487.273 where: short stacking energy: -182.762 Base-Backbone interact. energy: -0.981 local terms energy: -219.751958 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -693.445656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.445656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.799794 (E_RNA) where: Base-Base interactions energy: -477.235 where: short stacking energy: -181.457 Base-Backbone interact. energy: -0.174 local terms energy: -216.390864 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -54.204 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -676.875409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.875409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.811993 (E_RNA) where: Base-Base interactions energy: -473.422 where: short stacking energy: -171.154 Base-Backbone interact. energy: 0.929 local terms energy: -205.319211 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -45.319 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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -637.563941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.563941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.948482 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.509 local terms energy: -176.541491 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -50.434 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -597.946245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503625 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -169.695 Base-Backbone interact. energy: -2.914 local terms energy: -169.970514 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -43.654 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -582.529965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030588 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -159.554 Base-Backbone interact. energy: -2.037 local terms energy: -186.224024 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -45.306 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -576.208935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652938 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.851 local terms energy: -174.158758 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -42.897 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -540.945316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.945316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437438 (E_RNA) where: Base-Base interactions energy: -365.185 where: short stacking energy: -139.767 Base-Backbone interact. energy: -0.646 local terms energy: -175.605870 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -37.406 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -506.702084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.702084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.134293 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -133.567 Base-Backbone interact. energy: 0.626 local terms energy: -146.189278 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -31.780 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -737.456320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.456320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.659657 (E_RNA) where: Base-Base interactions energy: -511.795 where: short stacking energy: -186.591 Base-Backbone interact. energy: -3.100 local terms energy: -223.764554 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -719.071274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.071274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.075742 (E_RNA) where: Base-Base interactions energy: -501.889 where: short stacking energy: -187.527 Base-Backbone interact. energy: -0.657 local terms energy: -217.529805 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -56.956 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -676.428256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.428256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.475949 (E_RNA) where: Base-Base interactions energy: -466.677 where: short stacking energy: -174.417 Base-Backbone interact. energy: 3.477 local terms energy: -213.275309 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -665.729129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.729129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.240504 (E_RNA) where: Base-Base interactions energy: -479.828 where: short stacking energy: -186.472 Base-Backbone interact. energy: 0.249 local terms energy: -186.661933 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -53.741 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -647.311818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.311818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.113543 (E_RNA) where: Base-Base interactions energy: -458.034 where: short stacking energy: -177.740 Base-Backbone interact. energy: -0.062 local terms energy: -190.017804 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -48.835 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: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -603.863296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346625 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -148.043 Base-Backbone interact. energy: 1.568 local terms energy: -178.905838 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -45.810 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -595.276786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.276786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.004477 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -164.152 Base-Backbone interact. energy: 1.666 local terms energy: -173.676456 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -41.442 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -597.707004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938142 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.258 local terms energy: -163.527707 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -565.956221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715919 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -150.388 Base-Backbone interact. energy: -1.056 local terms energy: -176.464022 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -46.236 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -533.701752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.701752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.690423 (E_RNA) where: Base-Base interactions energy: -379.085 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.055 local terms energy: -155.550705 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -35.146 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -719.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.688978 (E_RNA) where: Base-Base interactions energy: -500.828 where: short stacking energy: -191.096 Base-Backbone interact. energy: -0.760 local terms energy: -219.100939 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -61.701 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -711.331282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.331282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.830253 (E_RNA) where: Base-Base interactions energy: -480.125 where: short stacking energy: -186.374 Base-Backbone interact. energy: -1.154 local terms energy: -230.551177 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -59.039 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: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -671.592696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.592696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.242456 (E_RNA) where: Base-Base interactions energy: -469.341 where: short stacking energy: -179.990 Base-Backbone interact. energy: -0.827 local terms energy: -202.074775 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -56.398 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -674.656418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.656418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.920989 (E_RNA) where: Base-Base interactions energy: -467.110 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.560 local terms energy: -207.250779 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.265 (S_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: 222 Temperature: 1.100000 Total energy: -649.732939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.732939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.789263 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -167.019 Base-Backbone interact. energy: -1.891 local terms energy: -195.414369 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -41.481 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -610.576748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.668732 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -158.400 Base-Backbone interact. energy: -1.506 local terms energy: -182.279614 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 3.092 (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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -603.966717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.966717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.067151 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.228 local terms energy: -196.473243 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -44.641 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -564.501707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879691 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.370 local terms energy: -181.916595 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -38.045 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -536.827059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.951721 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -132.437 Base-Backbone interact. energy: -1.476 local terms energy: -174.828911 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 4.125 (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: 222 Temperature: 1.350000 Total energy: -535.662124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.662124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159304 (E_RNA) where: Base-Base interactions energy: -371.700 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.552 local terms energy: -163.907278 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -32.074 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -721.443389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.443389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.292979 (E_RNA) where: Base-Base interactions energy: -492.021 where: short stacking energy: -177.626 Base-Backbone interact. energy: -1.164 local terms energy: -229.107117 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -56.984 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: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -671.765580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.765580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.164423 (E_RNA) where: Base-Base interactions energy: -456.594 where: short stacking energy: -169.250 Base-Backbone interact. energy: -1.540 local terms energy: -214.030337 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. 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: -694.357882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.357882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.825020 (E_RNA) where: Base-Base interactions energy: -482.289 where: short stacking energy: -187.999 Base-Backbone interact. energy: -1.265 local terms energy: -212.270487 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -54.662 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -666.603898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.603898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.000853 (E_RNA) where: Base-Base interactions energy: -471.622 where: short stacking energy: -167.440 Base-Backbone interact. energy: -1.080 local terms energy: -195.298382 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 1.397 (S_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: 223 Temperature: 1.100000 Total energy: -625.651667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.651667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.469743 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -152.952 Base-Backbone interact. energy: -2.723 local terms energy: -190.815461 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -40.432 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -629.968957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.968957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.142998 (E_RNA) where: Base-Base interactions energy: -443.243 where: short stacking energy: -165.451 Base-Backbone interact. energy: 2.704 local terms energy: -191.603935 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -45.171 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -591.779530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313317 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.111 local terms energy: -171.594997 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -42.589 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -551.506225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.506225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.002750 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -140.920 Base-Backbone interact. energy: -1.134 local terms energy: -167.237121 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -31.883 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -549.181062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162248 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -134.852 Base-Backbone interact. energy: 1.705 local terms energy: -177.163823 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -43.142 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -550.870682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448446 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.416 local terms energy: -146.597476 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 4.578 (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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -731.930520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.930520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.244792 (E_RNA) where: Base-Base interactions energy: -513.086 where: short stacking energy: -199.101 Base-Backbone interact. energy: -1.264 local terms energy: -217.894421 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -51.830 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: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -680.898330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.898330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.438219 (E_RNA) where: Base-Base interactions energy: -473.507 where: short stacking energy: -182.353 Base-Backbone interact. energy: 0.017 local terms energy: -207.948222 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -47.502 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -706.268559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.268559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.782053 (E_RNA) where: Base-Base interactions energy: -491.487 where: short stacking energy: -184.080 Base-Backbone interact. energy: 1.484 local terms energy: -216.778918 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -62.029 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -649.632042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.632042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.985553 (E_RNA) where: Base-Base interactions energy: -471.283 where: short stacking energy: -160.451 Base-Backbone interact. energy: 0.156 local terms energy: -178.857786 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -42.744 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -631.342417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.342417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.532065 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -162.272 Base-Backbone interact. energy: -1.646 local terms energy: -199.415201 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -51.253 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -631.512950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.512950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.056370 (E_RNA) where: Base-Base interactions energy: -454.616 where: short stacking energy: -180.806 Base-Backbone interact. energy: -0.041 local terms energy: -177.398701 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -52.491 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -613.237039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.237039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.577573 (E_RNA) where: Base-Base interactions energy: -444.492 where: short stacking energy: -172.512 Base-Backbone interact. energy: 0.059 local terms energy: -170.143955 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -46.715 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -557.345598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.345598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911740 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.037 local terms energy: -160.734690 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -39.984 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -528.833021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525282 (E_RNA) where: Base-Base interactions energy: -363.628 where: short stacking energy: -136.758 Base-Backbone interact. energy: 0.105 local terms energy: -166.002751 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -42.224 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -546.890666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.947644 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.988 local terms energy: -150.336845 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -41.763 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: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -721.838739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.838739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.544902 (E_RNA) where: Base-Base interactions energy: -500.119 where: short stacking energy: -177.105 Base-Backbone interact. energy: -0.978 local terms energy: -221.447604 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -684.309499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.309499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.192927 (E_RNA) where: Base-Base interactions energy: -477.413 where: short stacking energy: -166.314 Base-Backbone interact. energy: 0.566 local terms energy: -208.345432 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -48.359 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: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -665.608422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.608422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.968036 (E_RNA) where: Base-Base interactions energy: -458.720 where: short stacking energy: -175.767 Base-Backbone interact. energy: -1.620 local terms energy: -205.628526 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -49.548 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -644.787477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.787477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.382182 (E_RNA) where: Base-Base interactions energy: -446.493 where: short stacking energy: -163.144 Base-Backbone interact. energy: -1.006 local terms energy: -197.882964 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -47.247 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: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -636.400441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.400441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.135330 (E_RNA) where: Base-Base interactions energy: -461.697 where: short stacking energy: -196.940 Base-Backbone interact. energy: 0.039 local terms energy: -175.478151 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.735 (S_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: -619.316031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.316031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.911455 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -163.957 Base-Backbone interact. energy: -1.342 local terms energy: -172.189280 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.123 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -589.189966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.825092 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -145.959 Base-Backbone interact. energy: 2.437 local terms energy: -190.244474 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -44.352 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -562.778291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.755892 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -141.792 Base-Backbone interact. energy: 2.674 local terms energy: -170.460697 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 1.978 (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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -547.283281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.102451 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.928 local terms energy: -160.124220 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -37.506 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -525.205515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.205515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.836843 (E_RNA) where: Base-Base interactions energy: -385.714 where: short stacking energy: -132.013 Base-Backbone interact. energy: 0.029 local terms energy: -140.151359 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -29.372 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -713.520033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.520033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.938140 (E_RNA) where: Base-Base interactions energy: -492.744 where: short stacking energy: -181.582 Base-Backbone interact. energy: -0.443 local terms energy: -220.750905 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -688.392383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.392383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.678787 (E_RNA) where: Base-Base interactions energy: -468.666 where: short stacking energy: -183.302 Base-Backbone interact. energy: -0.590 local terms energy: -219.422814 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -55.853 Dist. restrs. and SS energy: 0.286 (S_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: 226 Temperature: 1.000000 Total energy: -696.630278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.630278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.426967 (E_RNA) where: Base-Base interactions energy: -483.487 where: short stacking energy: -189.389 Base-Backbone interact. energy: -1.458 local terms energy: -212.482783 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 0.797 (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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -649.286711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.286711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.655422 (E_RNA) where: Base-Base interactions energy: -466.894 where: short stacking energy: -171.393 Base-Backbone interact. energy: 6.839 local terms energy: -190.599926 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -45.313 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -644.273559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.273559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.057794 (E_RNA) where: Base-Base interactions energy: -453.456 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.185 local terms energy: -191.417281 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -41.788 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -631.848527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.848527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.062837 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -176.626 Base-Backbone interact. energy: 0.922 local terms energy: -198.880360 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -50.710 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: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -571.122556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442424 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.203 local terms energy: -182.277531 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.320 (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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -553.755460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.755460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.799569 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -141.845 Base-Backbone interact. energy: -1.367 local terms energy: -166.644430 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 5.044 (S_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: 226 Temperature: 1.300000 Total energy: -535.553866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.553866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.006923 (E_RNA) where: Base-Base interactions energy: -375.689 where: short stacking energy: -143.603 Base-Backbone interact. energy: 0.558 local terms energy: -162.875477 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 2.453 (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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -524.896929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.896929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.336342 (E_RNA) where: Base-Base interactions energy: -378.500 where: short stacking energy: -135.868 Base-Backbone interact. energy: 0.258 local terms energy: -151.093852 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -34.214 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -722.040167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.040167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.663224 (E_RNA) where: Base-Base interactions energy: -498.782 where: short stacking energy: -190.377 Base-Backbone interact. energy: -0.316 local terms energy: -223.565841 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -60.321 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -685.147004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.147004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.344593 (E_RNA) where: Base-Base interactions energy: -464.804 where: short stacking energy: -178.390 Base-Backbone interact. energy: -1.446 local terms energy: -219.095015 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -53.982 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -692.844179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.844179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.299978 (E_RNA) where: Base-Base interactions energy: -468.251 where: short stacking energy: -184.701 Base-Backbone interact. energy: 0.155 local terms energy: -225.203673 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 0.456 (S_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: -655.292005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.292005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.744775 (E_RNA) where: Base-Base interactions energy: -452.248 where: short stacking energy: -169.916 Base-Backbone interact. energy: 1.715 local terms energy: -205.211600 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -52.733 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -631.596716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.596716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.973422 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -164.426 Base-Backbone interact. energy: 2.889 local terms energy: -186.952689 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.377 (S_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: 227 Temperature: 1.150000 Total energy: -593.542393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.542393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044917 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.135 local terms energy: -174.930899 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -42.114 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -578.060457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.060457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609303 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.028 local terms energy: -190.230757 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -31.605 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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -570.834419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196851 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.336 local terms energy: -167.960035 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -44.181 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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -523.459004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.121358 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -136.535 Base-Backbone interact. energy: 0.957 local terms energy: -159.619469 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.598 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -515.483894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.791959 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -125.232 Base-Backbone interact. energy: 0.471 local terms energy: -152.103082 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -30.030 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -721.860620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.860620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.615825 (E_RNA) where: Base-Base interactions energy: -505.751 where: short stacking energy: -193.509 Base-Backbone interact. energy: -0.571 local terms energy: -216.294030 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -52.698 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -714.991149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.991149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.975044 (E_RNA) where: Base-Base interactions energy: -498.735 where: short stacking energy: -194.639 Base-Backbone interact. energy: -0.180 local terms energy: -217.060355 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -61.354 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -691.164344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.164344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.474996 (E_RNA) where: Base-Base interactions energy: -485.923 where: short stacking energy: -181.709 Base-Backbone interact. energy: -2.122 local terms energy: -203.430288 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -55.179 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -660.365938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.365938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.017028 (E_RNA) where: Base-Base interactions energy: -447.042 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.864 local terms energy: -213.111675 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -52.417 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -622.264844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.264844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.896973 (E_RNA) where: Base-Base interactions energy: -440.461 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.674 local terms energy: -182.761090 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -615.300078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.300078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.046518 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -156.956 Base-Backbone interact. energy: 1.838 local terms energy: -211.614975 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.746 (S_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: 228 Temperature: 1.200000 Total energy: -566.276745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745979 (E_RNA) where: Base-Base interactions energy: -387.954 where: short stacking energy: -138.900 Base-Backbone interact. energy: 3.183 local terms energy: -181.974754 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.412 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: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -576.265082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.421988 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -144.597 Base-Backbone interact. energy: 0.300 local terms energy: -193.949816 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -50.971 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -545.507256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.507256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970171 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -137.280 Base-Backbone interact. energy: 0.964 local terms energy: -162.415108 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -31.240 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: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -535.397793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.397793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623235 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -150.538 Base-Backbone interact. energy: 0.309 local terms energy: -160.727932 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 2.225 (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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -733.077995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.077995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.548777 (E_RNA) where: Base-Base interactions energy: -510.547 where: short stacking energy: -191.812 Base-Backbone interact. energy: -1.233 local terms energy: -221.769230 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -62.677 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -708.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.693987 (E_RNA) where: Base-Base interactions energy: -493.289 where: short stacking energy: -192.761 Base-Backbone interact. energy: 0.574 local terms energy: -216.978721 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -54.528 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -665.897511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.897511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.949114 (E_RNA) where: Base-Base interactions energy: -466.528 where: short stacking energy: -179.609 Base-Backbone interact. energy: -0.988 local terms energy: -199.433207 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -52.307 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: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -656.260127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.260127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.236181 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.236 local terms energy: -215.927108 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 1.976 (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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -659.984956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.984956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.126685 (E_RNA) where: Base-Base interactions energy: -457.219 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.223 local terms energy: -202.683973 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.142 (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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -627.024866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.024866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.377485 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.939 local terms energy: -197.384176 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -40.157 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -595.814892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783520 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -146.300 Base-Backbone interact. energy: -1.090 local terms energy: -178.432663 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -46.848 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -566.947104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746687 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.495 local terms energy: -173.927164 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -40.239 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -561.122018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.211905 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -153.270 Base-Backbone interact. energy: 0.434 local terms energy: -165.509898 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -37.907 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -527.036330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.036330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463447 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.521 local terms energy: -168.343080 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -39.747 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -723.921652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.921652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.272964 (E_RNA) where: Base-Base interactions energy: -510.296 where: short stacking energy: -191.489 Base-Backbone interact. energy: 0.114 local terms energy: -214.090685 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -59.325 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -698.284897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.284897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.095595 (E_RNA) where: Base-Base interactions energy: -490.185 where: short stacking energy: -183.599 Base-Backbone interact. energy: -0.707 local terms energy: -208.203026 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -58.769 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: 230 Temperature: 1.000000 Total energy: -668.203772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.203772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.480289 (E_RNA) where: Base-Base interactions energy: -467.704 where: short stacking energy: -163.429 Base-Backbone interact. energy: -1.630 local terms energy: -200.146362 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -47.689 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -663.043696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.043696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.443300 (E_RNA) where: Base-Base interactions energy: -456.635 where: short stacking energy: -180.367 Base-Backbone interact. energy: 1.859 local terms energy: -208.667166 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.400 (S_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: 230 Temperature: 1.100000 Total energy: -643.291659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.291659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.403986 (E_RNA) where: Base-Base interactions energy: -449.050 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.986 local terms energy: -193.367819 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -48.731 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: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -623.285322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.285322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.049184 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -166.758 Base-Backbone interact. energy: 0.469 local terms energy: -196.693823 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -601.349245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962296 (E_RNA) where: Base-Base interactions energy: -411.083 where: short stacking energy: -152.669 Base-Backbone interact. energy: -1.021 local terms energy: -189.858408 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -41.831 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -563.337870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122865 (E_RNA) where: Base-Base interactions energy: -378.472 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.738 local terms energy: -184.912426 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.179 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -555.318045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.318045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.047816 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.234 local terms energy: -174.835241 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.730 (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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -541.890866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.890866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998082 (E_RNA) where: Base-Base interactions energy: -379.805 where: short stacking energy: -155.655 Base-Backbone interact. energy: 1.339 local terms energy: -164.531753 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -40.800 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -728.066060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.066060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.492993 (E_RNA) where: Base-Base interactions energy: -492.888 where: short stacking energy: -184.693 Base-Backbone interact. energy: -0.887 local terms energy: -234.718130 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -57.824 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -704.636084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.636084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.900462 (E_RNA) where: Base-Base interactions energy: -487.356 where: short stacking energy: -199.116 Base-Backbone interact. energy: -0.279 local terms energy: -218.265358 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 1.264 (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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -670.203663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.203663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.046056 (E_RNA) where: Base-Base interactions energy: -478.437 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.083 local terms energy: -192.526081 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.058 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -674.604264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.604264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.910284 (E_RNA) where: Base-Base interactions energy: -472.591 where: short stacking energy: -178.984 Base-Backbone interact. energy: 2.194 local terms energy: -205.512840 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -50.208 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -647.933697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.933697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.174760 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.991 local terms energy: -203.726625 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -49.427 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -631.049786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.049786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.570660 (E_RNA) where: Base-Base interactions energy: -456.751 where: short stacking energy: -158.582 Base-Backbone interact. energy: -1.011 local terms energy: -174.808742 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -41.539 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: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -587.284532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.284532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262082 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -159.478 Base-Backbone interact. energy: 1.772 local terms energy: -177.231285 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -48.684 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -569.184263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799543 (E_RNA) where: Base-Base interactions energy: -404.574 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.583 local terms energy: -164.642057 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -42.361 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -541.966525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.966525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.495292 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -143.546 Base-Backbone interact. energy: -1.927 local terms energy: -150.964690 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -37.311 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -513.961047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.961047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.252844 (E_RNA) where: Base-Base interactions energy: -355.945 where: short stacking energy: -138.453 Base-Backbone interact. energy: 1.754 local terms energy: -161.062204 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -36.760 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -712.673868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.500364 (E_RNA) where: Base-Base interactions energy: -497.566 where: short stacking energy: -189.050 Base-Backbone interact. energy: 3.327 local terms energy: -219.261389 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -55.890 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -704.631899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.631899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.602062 (E_RNA) where: Base-Base interactions energy: -505.960 where: short stacking energy: -194.854 Base-Backbone interact. energy: -1.684 local terms energy: -197.957659 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.970 (S_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: 232 Temperature: 1.000000 Total energy: -683.899117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.899117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.568898 (E_RNA) where: Base-Base interactions energy: -475.275 where: short stacking energy: -182.831 Base-Backbone interact. energy: -0.409 local terms energy: -208.884712 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -54.138 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -658.621340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.621340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.059506 (E_RNA) where: Base-Base interactions energy: -460.018 where: short stacking energy: -175.935 Base-Backbone interact. energy: 0.606 local terms energy: -199.647674 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.735 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -635.890890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.890890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.003974 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.764 local terms energy: -193.408664 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.113 (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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -634.254283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.254283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.076180 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -149.061 Base-Backbone interact. energy: -1.189 local terms energy: -195.117784 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.073 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -589.205878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444578 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -163.692 Base-Backbone interact. energy: 0.644 local terms energy: -167.171559 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -570.645767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.956489 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.585 local terms energy: -187.983390 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -37.748 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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -539.024469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.024469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608631 (E_RNA) where: Base-Base interactions energy: -358.286 where: short stacking energy: -141.070 Base-Backbone interact. energy: -0.967 local terms energy: -180.356185 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -44.272 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -552.332958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.764877 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -144.543 Base-Backbone interact. energy: 1.855 local terms energy: -173.528843 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -41.269 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -712.665703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.665703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.420790 (E_RNA) where: Base-Base interactions energy: -502.294 where: short stacking energy: -186.230 Base-Backbone interact. energy: -0.201 local terms energy: -210.925819 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -53.129 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -711.911908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.911908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.747160 (E_RNA) where: Base-Base interactions energy: -490.801 where: short stacking energy: -183.593 Base-Backbone interact. energy: -1.169 local terms energy: -220.776672 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -690.599005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.599005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.059325 (E_RNA) where: Base-Base interactions energy: -467.988 where: short stacking energy: -177.411 Base-Backbone interact. energy: -1.703 local terms energy: -221.368375 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -55.044 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -644.421734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.421734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.401646 (E_RNA) where: Base-Base interactions energy: -445.679 where: short stacking energy: -165.952 Base-Backbone interact. energy: 1.375 local terms energy: -201.097207 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -46.755 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -640.962172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.962172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.988325 (E_RNA) where: Base-Base interactions energy: -448.042 where: short stacking energy: -157.792 Base-Backbone interact. energy: -2.174 local terms energy: -191.772963 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -44.380 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -608.794909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.794909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.150550 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.363 local terms energy: -184.991747 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.755 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -617.444897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.444897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.059371 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -156.392 Base-Backbone interact. energy: -1.147 local terms energy: -186.875188 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.564 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -576.427767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.427767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988696 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.978 local terms energy: -186.621978 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -51.944 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -516.098047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.098047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149521 (E_RNA) where: Base-Base interactions energy: -363.987 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.374 local terms energy: -152.788618 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -29.215 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -529.546431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.669138 (E_RNA) where: Base-Base interactions energy: -364.924 where: short stacking energy: -141.636 Base-Backbone interact. energy: 2.626 local terms energy: -169.371343 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -39.917 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -723.881594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.881594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.645058 (E_RNA) where: Base-Base interactions energy: -510.980 where: short stacking energy: -173.125 Base-Backbone interact. energy: 0.855 local terms energy: -214.520223 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -54.572 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -699.187125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.187125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.519394 (E_RNA) where: Base-Base interactions energy: -489.029 where: short stacking energy: -193.249 Base-Backbone interact. energy: -1.568 local terms energy: -208.922895 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -54.607 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -696.698254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.698254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.071557 (E_RNA) where: Base-Base interactions energy: -483.731 where: short stacking energy: -177.063 Base-Backbone interact. energy: -1.684 local terms energy: -212.656426 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -648.324731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.324731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.678069 (E_RNA) where: Base-Base interactions energy: -458.899 where: short stacking energy: -178.213 Base-Backbone interact. energy: 2.078 local terms energy: -191.857663 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -47.996 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -608.013251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.335511 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.496 local terms energy: -196.263421 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.864 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: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -622.739336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.739336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.663693 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -162.601 Base-Backbone interact. energy: 0.048 local terms energy: -189.575957 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -41.917 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -577.966737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440757 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.191 local terms energy: -187.834330 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -602.786509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.786509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747256 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -155.943 Base-Backbone interact. energy: -1.126 local terms energy: -189.705468 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -525.814539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.264844 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.583 local terms energy: -154.429134 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -37.097 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -523.969689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862896 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -138.417 Base-Backbone interact. energy: -1.509 local terms energy: -157.781667 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -28.997 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -724.562167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.562167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.152597 (E_RNA) where: Base-Base interactions energy: -522.127 where: short stacking energy: -179.232 Base-Backbone interact. energy: 1.269 local terms energy: -204.294729 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.590 (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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -705.763390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.763390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.357210 (E_RNA) where: Base-Base interactions energy: -485.059 where: short stacking energy: -188.529 Base-Backbone interact. energy: 1.837 local terms energy: -223.135484 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -57.662 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -696.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.044287 (E_RNA) where: Base-Base interactions energy: -487.750 where: short stacking energy: -184.249 Base-Backbone interact. energy: -0.379 local terms energy: -209.915681 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -56.958 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -622.690230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.690230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.428807 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -158.529 Base-Backbone interact. energy: -2.291 local terms energy: -191.020563 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -45.993 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: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -644.515806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.515806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.941288 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.651 local terms energy: -188.434089 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 1.425 (S_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: 235 Temperature: 1.150000 Total energy: -601.136844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025669 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -155.765 Base-Backbone interact. energy: 1.903 local terms energy: -197.760791 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -48.553 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -584.899610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813390 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -148.566 Base-Backbone interact. energy: -1.131 local terms energy: -182.546080 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -41.182 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -551.661348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.085156 (E_RNA) where: Base-Base interactions energy: -369.777 where: short stacking energy: -130.730 Base-Backbone interact. energy: 0.290 local terms energy: -183.598674 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -42.891 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -546.454382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.454382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952573 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.684 local terms energy: -159.795426 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -32.814 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: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -521.222320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.222320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.979706 (E_RNA) where: Base-Base interactions energy: -360.796 where: short stacking energy: -141.119 Base-Backbone interact. energy: 0.358 local terms energy: -166.542038 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -42.495 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: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -744.870119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.870119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.148220 (E_RNA) where: Base-Base interactions energy: -515.888 where: short stacking energy: -179.713 Base-Backbone interact. energy: 0.575 local terms energy: -229.835247 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -62.751 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -700.863023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.863023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.616350 (E_RNA) where: Base-Base interactions energy: -484.280 where: short stacking energy: -184.153 Base-Backbone interact. energy: -2.177 local terms energy: -215.159332 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -56.689 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -687.744481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.744481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.358370 (E_RNA) where: Base-Base interactions energy: -485.971 where: short stacking energy: -180.205 Base-Backbone interact. energy: -0.943 local terms energy: -201.444669 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -52.181 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -634.920563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.920563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.482250 (E_RNA) where: Base-Base interactions energy: -455.689 where: short stacking energy: -152.986 Base-Backbone interact. energy: 0.417 local terms energy: -180.211065 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.688 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -651.618001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.618001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.100336 (E_RNA) where: Base-Base interactions energy: -467.892 where: short stacking energy: -174.056 Base-Backbone interact. energy: 0.211 local terms energy: -184.418890 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -46.894 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: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -589.632974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766728 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.870 local terms energy: -185.841983 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 1.134 (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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -595.672982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605160 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.394 local terms energy: -179.027678 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -43.704 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -550.498504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235348 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -146.650 Base-Backbone interact. energy: 1.145 local terms energy: -166.630048 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -38.456 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: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -524.455438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.455438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897324 (E_RNA) where: Base-Base interactions energy: -352.675 where: short stacking energy: -132.029 Base-Backbone interact. energy: 0.987 local terms energy: -177.209583 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.189 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -542.132399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.132399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.148398 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -143.300 Base-Backbone interact. energy: 0.501 local terms energy: -158.718662 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -39.703 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -727.215942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.215942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.676805 (E_RNA) where: Base-Base interactions energy: -480.496 where: short stacking energy: -181.666 Base-Backbone interact. energy: -3.498 local terms energy: -243.683193 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -60.255 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -710.316790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.316790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.904154 (E_RNA) where: Base-Base interactions energy: -495.548 where: short stacking energy: -175.908 Base-Backbone interact. energy: 1.490 local terms energy: -216.845877 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.587 (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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -708.400660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.400660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.885259 (E_RNA) where: Base-Base interactions energy: -484.116 where: short stacking energy: -180.740 Base-Backbone interact. energy: -1.676 local terms energy: -223.093153 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -56.941 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -663.741308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.741308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.084559 (E_RNA) where: Base-Base interactions energy: -465.187 where: short stacking energy: -162.509 Base-Backbone interact. energy: 2.431 local terms energy: -201.328325 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -48.833 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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -664.563665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.563665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.885817 (E_RNA) where: Base-Base interactions energy: -460.198 where: short stacking energy: -169.485 Base-Backbone interact. energy: 0.727 local terms energy: -205.415259 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -48.298 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: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -574.382293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317299 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.523 local terms energy: -170.797852 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -40.665 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -587.945943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476561 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -151.542 Base-Backbone interact. energy: -1.172 local terms energy: -168.191913 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -37.183 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -552.602253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.602253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.500100 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.757 local terms energy: -177.166452 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 1.898 (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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -548.151012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.764803 (E_RNA) where: Base-Base interactions energy: -370.339 where: short stacking energy: -140.374 Base-Backbone interact. energy: 0.037 local terms energy: -179.463109 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -34.354 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -535.740346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.408872 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -126.308 Base-Backbone interact. energy: -1.709 local terms energy: -163.523687 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -32.368 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -726.650720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.650720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.321827 (E_RNA) where: Base-Base interactions energy: -508.770 where: short stacking energy: -179.536 Base-Backbone interact. energy: -0.813 local terms energy: -218.738329 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -698.767553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.767553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.695763 (E_RNA) where: Base-Base interactions energy: -492.079 where: short stacking energy: -181.667 Base-Backbone interact. energy: -0.219 local terms energy: -207.398307 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -677.156915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.156915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.087485 (E_RNA) where: Base-Base interactions energy: -478.930 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.759 local terms energy: -198.398516 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -54.245 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -648.347192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.347192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.865045 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.142 local terms energy: -203.714596 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -53.311 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -633.641865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.641865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.005495 (E_RNA) where: Base-Base interactions energy: -451.776 where: short stacking energy: -159.501 Base-Backbone interact. energy: 2.789 local terms energy: -185.018904 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -45.550 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -558.785323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.856172 (E_RNA) where: Base-Base interactions energy: -370.780 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.675 local terms energy: -188.401515 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -39.801 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -562.493384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.114971 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -147.730 Base-Backbone interact. energy: 0.290 local terms energy: -178.551330 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -36.865 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -555.492006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224589 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -146.518 Base-Backbone interact. energy: -1.165 local terms energy: -167.679425 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -41.907 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -531.910391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.311128 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.335 local terms energy: -140.779688 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -522.923908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.923908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.085955 (E_RNA) where: Base-Base interactions energy: -367.992 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.497 local terms energy: -155.596572 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.534 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -729.487159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.487159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.964494 (E_RNA) where: Base-Base interactions energy: -503.876 where: short stacking energy: -182.645 Base-Backbone interact. energy: -1.136 local terms energy: -224.952832 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -56.490 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -712.366074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.366074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.503572 (E_RNA) where: Base-Base interactions energy: -494.182 where: short stacking energy: -181.539 Base-Backbone interact. energy: 1.298 local terms energy: -220.619829 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -64.555 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -683.665511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.665511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.366566 (E_RNA) where: Base-Base interactions energy: -479.120 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.909 local terms energy: -204.337636 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -50.512 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: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -638.459257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.459257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.200415 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -171.846 Base-Backbone interact. energy: 5.306 local terms energy: -188.501742 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -45.957 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -639.736454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.736454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.444978 (E_RNA) where: Base-Base interactions energy: -455.338 where: short stacking energy: -180.127 Base-Backbone interact. energy: -0.833 local terms energy: -185.274037 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 1.709 (S_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: 239 Temperature: 1.150000 Total energy: -600.046234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.046234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.485793 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -148.198 Base-Backbone interact. energy: 2.602 local terms energy: -174.212915 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -38.697 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -584.004840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.855843 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -145.614 Base-Backbone interact. energy: 0.040 local terms energy: -188.017441 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -43.139 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -545.899260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583054 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -146.376 Base-Backbone interact. energy: 9.815 local terms energy: -165.262598 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -33.453 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: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -557.727137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.502300 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -156.796 Base-Backbone interact. energy: 8.051 local terms energy: -163.248049 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -51.479 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -512.801603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.801603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.490163 (E_RNA) where: Base-Base interactions energy: -346.877 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.730 local terms energy: -165.882975 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -26.354 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -725.122029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.122029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.311341 (E_RNA) where: Base-Base interactions energy: -500.330 where: short stacking energy: -192.883 Base-Backbone interact. energy: 0.100 local terms energy: -225.081129 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -57.901 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -687.372107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.372107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.494572 (E_RNA) where: Base-Base interactions energy: -483.980 where: short stacking energy: -179.772 Base-Backbone interact. energy: -1.832 local terms energy: -202.682360 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.883 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -684.318260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.318260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.558707 (E_RNA) where: Base-Base interactions energy: -465.516 where: short stacking energy: -190.225 Base-Backbone interact. energy: -0.172 local terms energy: -218.870822 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. 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: -641.681933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.681933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.004375 (E_RNA) where: Base-Base interactions energy: -445.495 where: short stacking energy: -173.748 Base-Backbone interact. energy: -1.070 local terms energy: -195.439260 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -55.850 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -653.070151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.070151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.227829 (E_RNA) where: Base-Base interactions energy: -454.107 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.603 local terms energy: -198.517873 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.158 (S_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: 240 Temperature: 1.150000 Total energy: -621.159431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.159431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.412297 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -155.856 Base-Backbone interact. energy: -1.301 local terms energy: -187.418547 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.955 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -546.091285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.091285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.645797 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -146.461 Base-Backbone interact. energy: -1.672 local terms energy: -162.936409 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -37.489 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -566.369244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712646 (E_RNA) where: Base-Base interactions energy: -369.679 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.374 local terms energy: -197.659664 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 1.343 (S_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: 240 Temperature: 1.300000 Total energy: -529.177671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.348222 (E_RNA) where: Base-Base interactions energy: -365.419 where: short stacking energy: -130.163 Base-Backbone interact. energy: 1.179 local terms energy: -165.108187 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -27.137 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: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -522.686532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.478739 (E_RNA) where: Base-Base interactions energy: -360.201 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.154 local terms energy: -163.123563 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -33.265 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -733.142288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.142288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.672506 (E_RNA) where: Base-Base interactions energy: -513.591 where: short stacking energy: -197.804 Base-Backbone interact. energy: -0.437 local terms energy: -219.644585 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -58.758 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -700.589619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.589619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.988718 (E_RNA) where: Base-Base interactions energy: -494.048 where: short stacking energy: -197.689 Base-Backbone interact. energy: -0.103 local terms energy: -206.837109 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.399 (S_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: -675.666854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.666854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.889482 (E_RNA) where: Base-Base interactions energy: -473.001 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.305 local terms energy: -202.583501 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -53.027 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -645.801194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.801194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.876301 (E_RNA) where: Base-Base interactions energy: -459.233 where: short stacking energy: -178.052 Base-Backbone interact. energy: -1.368 local terms energy: -186.275231 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 1.075 (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: 241 Temperature: 1.100000 Total energy: -642.038955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.038955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.391893 (E_RNA) where: Base-Base interactions energy: -444.283 where: short stacking energy: -148.627 Base-Backbone interact. energy: 0.002 local terms energy: -198.110645 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -47.622 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -622.588711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.588711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.013879 (E_RNA) where: Base-Base interactions energy: -444.711 where: short stacking energy: -160.380 Base-Backbone interact. energy: 2.062 local terms energy: -180.365008 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.425 (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: 241 Temperature: 1.200000 Total energy: -584.726662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450651 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -142.449 Base-Backbone interact. energy: 0.057 local terms energy: -175.179430 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -42.705 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -564.465676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.461816 (E_RNA) where: Base-Base interactions energy: -390.607 where: short stacking energy: -152.992 Base-Backbone interact. energy: 0.216 local terms energy: -175.070585 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.996 (S_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: 241 Temperature: 1.300000 Total energy: -553.724000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.385568 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.343 local terms energy: -164.139903 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -36.925 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: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -525.815011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.815011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.360920 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -133.768 Base-Backbone interact. energy: -1.588 local terms energy: -174.098157 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -38.693 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -741.159241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.159241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.426804 (E_RNA) where: Base-Base interactions energy: -521.311 where: short stacking energy: -199.355 Base-Backbone interact. energy: -0.416 local terms energy: -219.700423 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -58.228 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -698.648916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.648916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.076764 (E_RNA) where: Base-Base interactions energy: -476.067 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.337 local terms energy: -222.672870 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -56.430 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -672.574330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.574330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.652648 (E_RNA) where: Base-Base interactions energy: -467.501 where: short stacking energy: -183.820 Base-Backbone interact. energy: -0.281 local terms energy: -205.870900 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -53.218 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -653.095253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.095253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.048256 (E_RNA) where: Base-Base interactions energy: -455.298 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.722 local terms energy: -198.028999 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -50.305 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -638.524766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.524766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.675801 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.478 local terms energy: -206.554664 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -43.502 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -621.842271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.842271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.566726 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.509 local terms energy: -187.251981 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -39.138 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -582.873282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617712 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.501 local terms energy: -171.000195 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.185 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -545.056441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.968051 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -136.009 Base-Backbone interact. energy: -1.042 local terms energy: -183.229213 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -35.982 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -538.028445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.028445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.371381 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.768 local terms energy: -164.919367 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -39.835 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -495.818802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.832090 (E_RNA) where: Base-Base interactions energy: -345.533 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.722 local terms energy: -152.576748 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 3.013 (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: 243 Temperature: 0.900000 Total energy: -737.779389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.779389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.073334 (E_RNA) where: Base-Base interactions energy: -511.502 where: short stacking energy: -190.587 Base-Backbone interact. energy: -0.856 local terms energy: -225.715257 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -59.616 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -696.686567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.686567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.764686 (E_RNA) where: Base-Base interactions energy: -487.443 where: short stacking energy: -180.315 Base-Backbone interact. energy: -1.199 local terms energy: -209.122645 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -52.112 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -694.301841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.301841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.498028 (E_RNA) where: Base-Base interactions energy: -477.764 where: short stacking energy: -191.046 Base-Backbone interact. energy: 1.030 local terms energy: -217.763353 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -53.140 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -672.211429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.211429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.874763 (E_RNA) where: Base-Base interactions energy: -467.976 where: short stacking energy: -166.876 Base-Backbone interact. energy: 0.240 local terms energy: -205.138857 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -52.629 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -618.345146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.345146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.682870 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -176.030 Base-Backbone interact. energy: -1.662 local terms energy: -181.323250 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.618 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: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -617.120439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.120439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.575206 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -159.913 Base-Backbone interact. energy: -1.332 local terms energy: -195.075960 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -45.064 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -572.903230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836066 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -142.076 Base-Backbone interact. energy: -1.511 local terms energy: -183.934611 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -42.129 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -545.941765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.941765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566120 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -144.456 Base-Backbone interact. energy: 0.995 local terms energy: -170.822816 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -542.885918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.584784 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -145.877 Base-Backbone interact. energy: -2.096 local terms energy: -162.995477 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.699 (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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -518.165095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.021723 (E_RNA) where: Base-Base interactions energy: -354.926 where: short stacking energy: -144.287 Base-Backbone interact. energy: 1.108 local terms energy: -165.203064 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -34.990 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -736.691676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.691676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.972827 (E_RNA) where: Base-Base interactions energy: -509.074 where: short stacking energy: -191.394 Base-Backbone interact. energy: -1.023 local terms energy: -226.876096 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.281 (S_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: 244 Temperature: 0.950000 Total energy: -705.565863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.565863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.289838 (E_RNA) where: Base-Base interactions energy: -503.008 where: short stacking energy: -193.104 Base-Backbone interact. energy: -1.248 local terms energy: -202.033741 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -60.178 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -680.213758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.213758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.175914 (E_RNA) where: Base-Base interactions energy: -474.008 where: short stacking energy: -173.162 Base-Backbone interact. energy: -1.371 local terms energy: -205.796473 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -683.332933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.332933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.583659 (E_RNA) where: Base-Base interactions energy: -478.797 where: short stacking energy: -188.254 Base-Backbone interact. energy: -1.916 local terms energy: -202.870439 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.251 (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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -618.887244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.887244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.563339 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -145.658 Base-Backbone interact. energy: 0.357 local terms energy: -190.213943 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -34.080 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -626.961907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.961907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.563902 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -166.969 Base-Backbone interact. energy: -1.056 local terms energy: -189.771913 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -54.277 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -584.750370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.090452 (E_RNA) where: Base-Base interactions energy: -411.675 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.688 local terms energy: -172.726813 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -52.186 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -606.568590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.568590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303896 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.844 local terms energy: -171.675401 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -534.077503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.873537 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.648 local terms energy: -154.340229 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 2.796 (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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -529.141712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917371 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -131.242 Base-Backbone interact. energy: 1.093 local terms energy: -163.408138 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -38.859 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -728.822906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.822906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.316051 (E_RNA) where: Base-Base interactions energy: -506.787 where: short stacking energy: -187.925 Base-Backbone interact. energy: -0.502 local terms energy: -222.026915 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -60.229 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -702.667595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.667595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.169303 (E_RNA) where: Base-Base interactions energy: -485.051 where: short stacking energy: -186.541 Base-Backbone interact. energy: -1.449 local terms energy: -216.669773 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -56.628 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: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -679.524905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.524905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.820311 (E_RNA) where: Base-Base interactions energy: -479.000 where: short stacking energy: -184.308 Base-Backbone interact. energy: -0.671 local terms energy: -200.149344 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -49.652 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -665.329262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.329262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.561757 (E_RNA) where: Base-Base interactions energy: -461.358 where: short stacking energy: -178.757 Base-Backbone interact. energy: -0.419 local terms energy: -203.785025 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -57.911 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -634.293471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.293471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.287588 (E_RNA) where: Base-Base interactions energy: -444.908 where: short stacking energy: -156.651 Base-Backbone interact. energy: 0.479 local terms energy: -190.859148 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -42.317 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -627.020786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.020786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.655403 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -167.755 Base-Backbone interact. energy: 1.628 local terms energy: -206.884975 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -53.068 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -576.146118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035295 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.477 local terms energy: -187.342244 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -46.941 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: 245 Temperature: 1.250000 Total energy: -547.382973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022427 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -145.008 Base-Backbone interact. energy: -1.387 local terms energy: -166.603315 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -35.615 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -578.554916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303807 (E_RNA) where: Base-Base interactions energy: -388.609 where: short stacking energy: -142.303 Base-Backbone interact. energy: -0.105 local terms energy: -191.589210 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -514.507220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.507220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.627506 (E_RNA) where: Base-Base interactions energy: -368.933 where: short stacking energy: -124.381 Base-Backbone interact. energy: 0.755 local terms energy: -147.449946 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -727.851576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.851576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.289493 (E_RNA) where: Base-Base interactions energy: -507.708 where: short stacking energy: -187.832 Base-Backbone interact. energy: -1.107 local terms energy: -219.475004 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -56.907 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: 246 Temperature: 0.950000 Total energy: -697.717595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.717595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.524724 (E_RNA) where: Base-Base interactions energy: -489.321 where: short stacking energy: -190.370 Base-Backbone interact. energy: -0.626 local terms energy: -208.577943 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -54.122 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -678.697957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.697957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.845759 (E_RNA) where: Base-Base interactions energy: -479.465 where: short stacking energy: -183.318 Base-Backbone interact. energy: -1.293 local terms energy: -200.088179 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -672.451492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.451492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.982363 (E_RNA) where: Base-Base interactions energy: -470.318 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.914 local terms energy: -202.750940 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -54.952 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -658.292160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.292160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.720610 (E_RNA) where: Base-Base interactions energy: -456.851 where: short stacking energy: -169.579 Base-Backbone interact. energy: 1.094 local terms energy: -202.963503 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -49.841 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -630.904766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.904766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.241027 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.221 local terms energy: -196.726143 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 1.336 (S_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: 246 Temperature: 1.200000 Total energy: -565.215057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.215057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864221 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -151.663 Base-Backbone interact. energy: -1.500 local terms energy: -177.297677 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -31.393 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -574.372490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089500 (E_RNA) where: Base-Base interactions energy: -382.551 where: short stacking energy: -151.625 Base-Backbone interact. energy: -1.025 local terms energy: -191.513043 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -44.128 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -560.153978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.153978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.400849 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.898 local terms energy: -165.614101 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. 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: -513.596230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.596230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845422 (E_RNA) where: Base-Base interactions energy: -355.651 where: short stacking energy: -138.760 Base-Backbone interact. energy: 1.298 local terms energy: -160.492624 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -39.682 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -720.514571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.514571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.971659 (E_RNA) where: Base-Base interactions energy: -489.474 where: short stacking energy: -178.599 Base-Backbone interact. energy: 0.384 local terms energy: -231.881652 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -698.997740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.997740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.321591 (E_RNA) where: Base-Base interactions energy: -502.108 where: short stacking energy: -182.578 Base-Backbone interact. energy: -0.271 local terms energy: -196.942758 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -52.618 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: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -718.330910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.330910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.943401 (E_RNA) where: Base-Base interactions energy: -507.830 where: short stacking energy: -188.698 Base-Backbone interact. energy: -0.744 local terms energy: -210.369134 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -59.838 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -685.649751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.649751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.154789 (E_RNA) where: Base-Base interactions energy: -485.937 where: short stacking energy: -191.400 Base-Backbone interact. energy: -1.138 local terms energy: -199.079508 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.608 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -646.161633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.161633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.750775 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -178.328 Base-Backbone interact. energy: -0.765 local terms energy: -200.552965 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -53.439 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -605.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759913 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.817 local terms energy: -180.719484 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.399 (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: 247 Temperature: 1.200000 Total energy: -569.799848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.171145 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.335 local terms energy: -165.733155 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -42.735 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: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -578.861040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975918 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.066 local terms energy: -166.586941 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.817 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: 247 Temperature: 1.300000 Total energy: -542.588597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.588597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.848481 (E_RNA) where: Base-Base interactions energy: -357.749 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.237 local terms energy: -186.862464 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. 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: -541.552767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.259611 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.613 local terms energy: -162.006195 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -729.152714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.152714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.261048 (E_RNA) where: Base-Base interactions energy: -516.310 where: short stacking energy: -189.770 Base-Backbone interact. energy: 0.231 local terms energy: -213.182329 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -696.124074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.124074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.646000 (E_RNA) where: Base-Base interactions energy: -481.998 where: short stacking energy: -169.601 Base-Backbone interact. energy: -1.175 local terms energy: -213.473507 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -51.443 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: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -683.824296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.824296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.602571 (E_RNA) where: Base-Base interactions energy: -472.146 where: short stacking energy: -179.653 Base-Backbone interact. energy: -0.670 local terms energy: -211.786593 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -56.751 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -680.252756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.252756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.639451 (E_RNA) where: Base-Base interactions energy: -478.696 where: short stacking energy: -186.358 Base-Backbone interact. energy: 2.472 local terms energy: -204.415301 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -50.942 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -642.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.781131 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -149.756 Base-Backbone interact. energy: -1.723 local terms energy: -203.832466 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -50.556 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: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -636.593228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.593228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.246860 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.902 local terms energy: -202.897341 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -52.021 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -598.026839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557017 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.413 local terms energy: -189.753908 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -48.624 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -529.249295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.249295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.985889 (E_RNA) where: Base-Base interactions energy: -367.794 where: short stacking energy: -136.144 Base-Backbone interact. energy: 0.080 local terms energy: -162.271855 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -30.391 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -537.603018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.603018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.368706 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.730 local terms energy: -169.915176 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.766 (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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -540.798113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.798113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.326515 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.744 local terms energy: -170.390838 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -44.914 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -732.107162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.107162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.647277 (E_RNA) where: Base-Base interactions energy: -504.350 where: short stacking energy: -185.863 Base-Backbone interact. energy: -0.539 local terms energy: -227.758021 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -58.329 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -685.028567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.028567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.414999 (E_RNA) where: Base-Base interactions energy: -474.608 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.468 local terms energy: -210.339271 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -48.903 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -708.627678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.627678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.645283 (E_RNA) where: Base-Base interactions energy: -495.540 where: short stacking energy: -174.857 Base-Backbone interact. energy: -2.229 local terms energy: -210.876267 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -686.998435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.998435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.391273 (E_RNA) where: Base-Base interactions energy: -488.611 where: short stacking energy: -174.425 Base-Backbone interact. energy: -1.123 local terms energy: -197.656896 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -55.209 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -654.683729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.683729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.925364 (E_RNA) where: Base-Base interactions energy: -461.517 where: short stacking energy: -176.646 Base-Backbone interact. energy: -1.616 local terms energy: -193.792136 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 2.242 (S_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: 249 Temperature: 1.150000 Total energy: -640.765283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.765283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.616454 (E_RNA) where: Base-Base interactions energy: -449.507 where: short stacking energy: -153.333 Base-Backbone interact. energy: 0.273 local terms energy: -192.381850 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -45.041 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -591.511311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999812 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.897 local terms energy: -177.287135 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -37.810 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -588.556088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801683 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -153.177 Base-Backbone interact. energy: -1.156 local terms energy: -174.254943 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -533.483994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.483994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.079721 (E_RNA) where: Base-Base interactions energy: -357.303 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.793 local terms energy: -175.983864 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.596 (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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -495.805502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.805502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.250787 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -131.637 Base-Backbone interact. energy: 0.098 local terms energy: -131.663941 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -37.356 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -731.332889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.332889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.977360 (E_RNA) where: Base-Base interactions energy: -505.164 where: short stacking energy: -188.917 Base-Backbone interact. energy: -0.720 local terms energy: -226.093731 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -59.676 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: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -703.325568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.325568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.010051 (E_RNA) where: Base-Base interactions energy: -486.838 where: short stacking energy: -187.743 Base-Backbone interact. energy: -1.817 local terms energy: -215.355544 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -60.978 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: 250 Temperature: 1.000000 Total energy: -693.908617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.908617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.473772 (E_RNA) where: Base-Base interactions energy: -486.791 where: short stacking energy: -170.131 Base-Backbone interact. energy: -1.638 local terms energy: -206.044961 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -53.069 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -662.179588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.179588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.611691 (E_RNA) where: Base-Base interactions energy: -454.909 where: short stacking energy: -178.235 Base-Backbone interact. energy: -0.794 local terms energy: -206.908641 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -52.644 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -670.588317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.588317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.692491 (E_RNA) where: Base-Base interactions energy: -464.245 where: short stacking energy: -171.233 Base-Backbone interact. energy: -1.324 local terms energy: -206.123392 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -50.227 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -637.795663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.795663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.335469 (E_RNA) where: Base-Base interactions energy: -452.115 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.048 local terms energy: -186.172486 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.522 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -578.706974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572875 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.678 local terms energy: -183.495522 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -37.309 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -579.954583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194264 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.250 local terms energy: -167.485770 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.240 (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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -532.193366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.193366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.609850 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -140.079 Base-Backbone interact. energy: -1.475 local terms energy: -173.274388 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -39.501 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: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -521.469435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.469435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.984464 (E_RNA) where: Base-Base interactions energy: -346.256 where: short stacking energy: -143.803 Base-Backbone interact. energy: -1.189 local terms energy: -175.539266 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -39.661 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -731.525835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.525835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.004266 (E_RNA) where: Base-Base interactions energy: -514.372 where: short stacking energy: -189.885 Base-Backbone interact. energy: -0.955 local terms energy: -216.677366 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -60.239 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -701.000733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.000733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.988140 (E_RNA) where: Base-Base interactions energy: -489.025 where: short stacking energy: -186.490 Base-Backbone interact. energy: -3.092 local terms energy: -209.870997 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -52.937 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -688.050569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.050569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.155993 (E_RNA) where: Base-Base interactions energy: -491.237 where: short stacking energy: -175.443 Base-Backbone interact. energy: -1.814 local terms energy: -196.104848 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -47.080 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: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -652.960567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.960567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.753292 (E_RNA) where: Base-Base interactions energy: -450.032 where: short stacking energy: -158.064 Base-Backbone interact. energy: -1.385 local terms energy: -202.336549 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -44.861 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -647.509786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.509786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.848481 (E_RNA) where: Base-Base interactions energy: -464.838 where: short stacking energy: -164.885 Base-Backbone interact. energy: -1.513 local terms energy: -181.497019 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.339 (S_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: 251 Temperature: 1.150000 Total energy: -603.280062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.165864 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.852 local terms energy: -171.596919 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.886 (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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -589.236636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.744782 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -162.538 Base-Backbone interact. energy: -1.872 local terms energy: -187.728593 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -46.181 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -571.182697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.182697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908398 (E_RNA) where: Base-Base interactions energy: -392.759 where: short stacking energy: -131.168 Base-Backbone interact. energy: -1.051 local terms energy: -180.097773 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 2.726 (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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -538.591176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.591176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135604 (E_RNA) where: Base-Base interactions energy: -382.538 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.565 local terms energy: -161.032417 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -35.658 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -504.494774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.494774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.895516 (E_RNA) where: Base-Base interactions energy: -340.393 where: short stacking energy: -132.434 Base-Backbone interact. energy: 4.094 local terms energy: -169.596071 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -721.586878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.586878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.242814 (E_RNA) where: Base-Base interactions energy: -488.456 where: short stacking energy: -181.682 Base-Backbone interact. energy: -0.256 local terms energy: -233.531462 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -58.433 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -705.098922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.098922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.218635 (E_RNA) where: Base-Base interactions energy: -488.237 where: short stacking energy: -182.082 Base-Backbone interact. energy: -0.344 local terms energy: -217.637485 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -675.408294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.408294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.253389 (E_RNA) where: Base-Base interactions energy: -472.870 where: short stacking energy: -167.804 Base-Backbone interact. energy: 0.842 local terms energy: -204.226203 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -675.749603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.749603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.994667 (E_RNA) where: Base-Base interactions energy: -464.457 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.706 local terms energy: -210.832050 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -50.704 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -646.506704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.506704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.374787 (E_RNA) where: Base-Base interactions energy: -444.097 where: short stacking energy: -165.974 Base-Backbone interact. energy: 0.219 local terms energy: -203.497076 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -55.344 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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -628.915946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.915946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.692570 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.465 local terms energy: -188.274065 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 2.777 (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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -549.777023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.777023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627207 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -135.246 Base-Backbone interact. energy: 1.362 local terms energy: -168.047108 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -34.070 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -586.290238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177088 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -151.418 Base-Backbone interact. energy: 1.157 local terms energy: -183.283880 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -52.661 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -506.662559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.662559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.712578 (E_RNA) where: Base-Base interactions energy: -348.607 where: short stacking energy: -113.421 Base-Backbone interact. energy: 0.586 local terms energy: -159.691293 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -39.311 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -534.281603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480202 (E_RNA) where: Base-Base interactions energy: -353.972 where: short stacking energy: -142.661 Base-Backbone interact. energy: 0.514 local terms energy: -185.022654 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -721.749291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.749291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.477370 (E_RNA) where: Base-Base interactions energy: -507.968 where: short stacking energy: -179.947 Base-Backbone interact. energy: -2.498 local terms energy: -212.011220 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -51.101 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -703.074786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.074786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.375513 (E_RNA) where: Base-Base interactions energy: -496.598 where: short stacking energy: -186.729 Base-Backbone interact. energy: -0.394 local terms energy: -206.382745 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -47.198 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -695.014833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.014833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.379584 (E_RNA) where: Base-Base interactions energy: -489.692 where: short stacking energy: -174.429 Base-Backbone interact. energy: 0.475 local terms energy: -207.162547 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -52.972 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -648.245285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.245285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.929784 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -168.236 Base-Backbone interact. energy: -1.151 local terms energy: -203.130988 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -46.194 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: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -642.775170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.775170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.900954 (E_RNA) where: Base-Base interactions energy: -464.381 where: short stacking energy: -163.251 Base-Backbone interact. energy: -1.017 local terms energy: -178.502862 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -44.410 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -626.635273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.635273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.331145 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.106 local terms energy: -193.395821 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -56.688 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -565.583809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.109238 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.538 local terms energy: -168.999845 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -37.849 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -586.219350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.219350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800827 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.595 local terms energy: -183.611484 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. 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: -519.857906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.857906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.782060 (E_RNA) where: Base-Base interactions energy: -364.439 where: short stacking energy: -124.700 Base-Backbone interact. energy: -1.413 local terms energy: -154.930312 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -32.106 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -532.395937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.395937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376758 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -139.148 Base-Backbone interact. energy: 0.489 local terms energy: -167.844169 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -45.291 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -723.213923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.213923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.619444 (E_RNA) where: Base-Base interactions energy: -505.760 where: short stacking energy: -188.810 Base-Backbone interact. energy: 0.324 local terms energy: -218.183117 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -55.773 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -710.479817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.479817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.168804 (E_RNA) where: Base-Base interactions energy: -501.118 where: short stacking energy: -193.324 Base-Backbone interact. energy: 1.636 local terms energy: -211.686846 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -56.150 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -690.290490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.290490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.162632 (E_RNA) where: Base-Base interactions energy: -495.519 where: short stacking energy: -183.159 Base-Backbone interact. energy: -1.719 local terms energy: -193.924629 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -57.337 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -649.538853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.538853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.799199 (E_RNA) where: Base-Base interactions energy: -458.693 where: short stacking energy: -161.242 Base-Backbone interact. energy: -1.098 local terms energy: -190.007518 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -40.635 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -642.536405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.536405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.478058 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.965 local terms energy: -205.120894 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -52.881 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -642.851147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.851147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.308776 (E_RNA) where: Base-Base interactions energy: -448.493 where: short stacking energy: -158.822 Base-Backbone interact. energy: -1.919 local terms energy: -192.897216 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -56.208 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -602.487774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.487774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390483 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.260 local terms energy: -188.536253 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -44.235 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -578.802904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.802904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592324 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -155.593 Base-Backbone interact. energy: -1.063 local terms energy: -178.323486 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -46.649 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -523.315444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564930 (E_RNA) where: Base-Base interactions energy: -356.376 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.987 local terms energy: -169.176665 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -35.413 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -531.125598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.125598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.784556 (E_RNA) where: Base-Base interactions energy: -371.749 where: short stacking energy: -148.224 Base-Backbone interact. energy: -1.092 local terms energy: -158.944189 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -712.866320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.866320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.080635 (E_RNA) where: Base-Base interactions energy: -499.583 where: short stacking energy: -197.550 Base-Backbone interact. energy: -1.418 local terms energy: -212.079095 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -700.036588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.036588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.523289 (E_RNA) where: Base-Base interactions energy: -510.675 where: short stacking energy: -183.584 Base-Backbone interact. energy: -1.310 local terms energy: -188.537730 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -49.033 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -686.189042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.189042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.912357 (E_RNA) where: Base-Base interactions energy: -485.173 where: short stacking energy: -168.919 Base-Backbone interact. energy: 0.828 local terms energy: -202.567321 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -646.926425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.926425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.338409 (E_RNA) where: Base-Base interactions energy: -461.083 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.459 local terms energy: -185.797114 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.412 (S_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: 255 Temperature: 1.100000 Total energy: -637.938890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.938890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.176172 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -154.878 Base-Backbone interact. energy: -1.199 local terms energy: -197.106283 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -42.979 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -613.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.213461 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -169.298 Base-Backbone interact. energy: 2.297 local terms energy: -194.474028 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -46.859 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -613.123749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.123749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.929823 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.757 local terms energy: -180.003737 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -45.512 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -567.683889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.683889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982879 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.467 local terms energy: -170.475072 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -43.333 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -519.385054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.385054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178734 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -151.094 Base-Backbone interact. energy: -1.379 local terms energy: -151.897721 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -33.389 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -535.914581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.914581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374785 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -142.285 Base-Backbone interact. energy: -1.022 local terms energy: -170.865734 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -39.290 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: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -718.654262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.654262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.253022 (E_RNA) where: Base-Base interactions energy: -498.721 where: short stacking energy: -173.841 Base-Backbone interact. energy: -1.506 local terms energy: -220.025878 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 1.599 (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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -708.715399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.715399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.403678 (E_RNA) where: Base-Base interactions energy: -495.989 where: short stacking energy: -187.586 Base-Backbone interact. energy: -1.537 local terms energy: -211.878496 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -53.774 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -679.002895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.002895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.863094 (E_RNA) where: Base-Base interactions energy: -476.228 where: short stacking energy: -185.995 Base-Backbone interact. energy: 0.107 local terms energy: -203.741594 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -56.038 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -655.340986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.340986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.004522 (E_RNA) where: Base-Base interactions energy: -456.524 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.516 local terms energy: -198.964285 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -53.987 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -623.694921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.694921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.248164 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -179.542 Base-Backbone interact. energy: -1.805 local terms energy: -188.468541 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -53.366 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -620.760704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.760704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.503492 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -171.246 Base-Backbone interact. energy: -2.592 local terms energy: -195.579521 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -626.549984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.549984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.148238 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -173.185 Base-Backbone interact. energy: -2.856 local terms energy: -174.956332 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.940 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -565.281275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.281275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469844 (E_RNA) where: Base-Base interactions energy: -403.726 where: short stacking energy: -148.694 Base-Backbone interact. energy: 1.153 local terms energy: -163.896893 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -544.135224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.135224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644631 (E_RNA) where: Base-Base interactions energy: -373.810 where: short stacking energy: -132.527 Base-Backbone interact. energy: 0.010 local terms energy: -170.845038 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.823 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -513.587424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.694754 (E_RNA) where: Base-Base interactions energy: -368.653 where: short stacking energy: -136.273 Base-Backbone interact. energy: 0.514 local terms energy: -146.555033 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -33.476 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: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -717.627170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.627170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.143046 (E_RNA) where: Base-Base interactions energy: -504.925 where: short stacking energy: -193.124 Base-Backbone interact. energy: -0.742 local terms energy: -212.476827 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -728.030823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.030823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.534805 (E_RNA) where: Base-Base interactions energy: -510.867 where: short stacking energy: -183.763 Base-Backbone interact. energy: -0.850 local terms energy: -216.817752 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -54.428 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -675.519568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.519568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.926127 (E_RNA) where: Base-Base interactions energy: -473.314 where: short stacking energy: -170.366 Base-Backbone interact. energy: 0.117 local terms energy: -202.728760 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -656.201486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.201486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.067415 (E_RNA) where: Base-Base interactions energy: -462.460 where: short stacking energy: -175.268 Base-Backbone interact. energy: 1.518 local terms energy: -196.125194 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -47.899 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: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -596.673623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597050 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -156.307 Base-Backbone interact. energy: -1.485 local terms energy: -183.206797 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -44.426 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: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -623.450390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.450390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.326994 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -170.249 Base-Backbone interact. energy: -1.568 local terms energy: -186.021079 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -47.960 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -611.727752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.727752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.346250 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -149.168 Base-Backbone interact. energy: -1.985 local terms energy: -184.418733 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -37.785 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -543.346703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.346703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.940983 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.910 local terms energy: -169.273640 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -35.643 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -568.894077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605741 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -149.250 Base-Backbone interact. energy: 0.894 local terms energy: -189.914400 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -50.582 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -513.291892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.291892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741230 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.226 local terms energy: -152.021049 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -33.667 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -725.451695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.451695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.136830 (E_RNA) where: Base-Base interactions energy: -512.929 where: short stacking energy: -202.712 Base-Backbone interact. energy: 1.228 local terms energy: -214.435692 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -58.513 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -705.154510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.154510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.340603 (E_RNA) where: Base-Base interactions energy: -492.061 where: short stacking energy: -176.211 Base-Backbone interact. energy: -0.842 local terms energy: -212.437504 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -52.808 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -665.857306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.857306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.545518 (E_RNA) where: Base-Base interactions energy: -467.588 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.372 local terms energy: -198.585328 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -52.611 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -668.740821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.740821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.673122 (E_RNA) where: Base-Base interactions energy: -463.568 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.740 local terms energy: -205.364724 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -50.960 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -618.514160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.514160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066387 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.309 local terms energy: -184.108676 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -46.978 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -632.899763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.899763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.733072 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -156.336 Base-Backbone interact. energy: -1.140 local terms energy: -201.522828 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -55.134 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -607.655025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.655025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402045 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -152.250 Base-Backbone interact. energy: 3.312 local terms energy: -185.547697 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -48.197 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -555.454947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644146 (E_RNA) where: Base-Base interactions energy: -403.819 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.955 local terms energy: -151.870622 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. 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: -529.859522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.859522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.273546 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -141.470 Base-Backbone interact. energy: 2.584 local terms energy: -172.903112 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -41.802 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -531.083637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.083637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.019932 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.141 local terms energy: -146.917770 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -34.311 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -731.715905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.715905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.141196 (E_RNA) where: Base-Base interactions energy: -515.575 where: short stacking energy: -182.041 Base-Backbone interact. energy: -1.045 local terms energy: -215.521634 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.425 (S_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: 259 Temperature: 0.950000 Total energy: -674.322286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.322286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.968700 (E_RNA) where: Base-Base interactions energy: -472.044 where: short stacking energy: -172.584 Base-Backbone interact. energy: -1.284 local terms energy: -201.641274 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -45.700 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -694.261564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.261564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.327036 (E_RNA) where: Base-Base interactions energy: -474.508 where: short stacking energy: -168.953 Base-Backbone interact. energy: -1.682 local terms energy: -220.137065 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -57.708 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -661.804236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.804236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.370086 (E_RNA) where: Base-Base interactions energy: -463.036 where: short stacking energy: -171.256 Base-Backbone interact. energy: -1.616 local terms energy: -197.718760 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -52.425 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -654.907950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.907950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.117206 (E_RNA) where: Base-Base interactions energy: -458.302 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.510 local terms energy: -197.305086 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -52.179 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -614.602509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.602509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.697196 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -167.939 Base-Backbone interact. energy: 2.833 local terms energy: -182.796535 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -46.643 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: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -600.329055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.599498 (E_RNA) where: Base-Base interactions energy: -434.281 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.371 local terms energy: -167.947407 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -49.005 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -559.953587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.953587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.214328 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -141.633 Base-Backbone interact. energy: 1.568 local terms energy: -147.849915 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -37.894 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -532.563285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.563285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976361 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -130.877 Base-Backbone interact. energy: 0.029 local terms energy: -157.675159 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -33.003 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -483.581639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.581639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.268975 (E_RNA) where: Base-Base interactions energy: -363.650 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.841 local terms energy: -120.778090 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -26.333 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: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -723.466444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.466444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.917184 (E_RNA) where: Base-Base interactions energy: -512.652 where: short stacking energy: -173.933 Base-Backbone interact. energy: 0.484 local terms energy: -211.749653 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -52.749 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -694.269598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.269598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.739828 (E_RNA) where: Base-Base interactions energy: -489.572 where: short stacking energy: -168.528 Base-Backbone interact. energy: -2.927 local terms energy: -206.241095 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -709.114245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.114245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.355198 (E_RNA) where: Base-Base interactions energy: -502.906 where: short stacking energy: -176.618 Base-Backbone interact. energy: -1.487 local terms energy: -205.962053 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 1.241 (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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -661.145529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.145529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.872847 (E_RNA) where: Base-Base interactions energy: -473.384 where: short stacking energy: -164.018 Base-Backbone interact. energy: -1.752 local terms energy: -186.736257 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.385 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -651.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.569612 (E_RNA) where: Base-Base interactions energy: -462.218 where: short stacking energy: -177.038 Base-Backbone interact. energy: 0.220 local terms energy: -190.571749 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -46.711 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -602.322112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.322112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306606 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -149.222 Base-Backbone interact. energy: -1.424 local terms energy: -184.742008 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -46.533 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -609.919959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.919959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888908 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -137.592 Base-Backbone interact. energy: -1.526 local terms energy: -178.760063 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -38.748 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -600.890262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906554 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -153.797 Base-Backbone interact. energy: -1.132 local terms energy: -189.461099 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.971 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -553.894433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.894433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480838 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -144.036 Base-Backbone interact. energy: 0.830 local terms energy: -170.065502 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 1.586 (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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -507.013514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.013514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.908106 (E_RNA) where: Base-Base interactions energy: -350.308 where: short stacking energy: -129.376 Base-Backbone interact. energy: -0.940 local terms energy: -158.659772 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -732.273073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.273073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.569625 (E_RNA) where: Base-Base interactions energy: -527.708 where: short stacking energy: -186.460 Base-Backbone interact. energy: -0.175 local terms energy: -205.686218 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 1.297 (S_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: 261 Temperature: 0.950000 Total energy: -691.211287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.211287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.917112 (E_RNA) where: Base-Base interactions energy: -479.079 where: short stacking energy: -179.961 Base-Backbone interact. energy: 0.448 local terms energy: -214.285260 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -56.444 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -685.628027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.628027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.427871 (E_RNA) where: Base-Base interactions energy: -477.680 where: short stacking energy: -165.125 Base-Backbone interact. energy: -1.823 local terms energy: -206.924807 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -51.748 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: 261 Temperature: 1.050000 Total energy: -678.588604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.588604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.913244 (E_RNA) where: Base-Base interactions energy: -465.427 where: short stacking energy: -154.129 Base-Backbone interact. energy: -1.588 local terms energy: -211.897910 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.325 (S_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: 261 Temperature: 1.100000 Total energy: -627.125486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.125486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.796943 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.927 local terms energy: -202.060013 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -55.472 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -615.202660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.202660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.777434 (E_RNA) where: Base-Base interactions energy: -460.403 where: short stacking energy: -176.581 Base-Backbone interact. energy: 3.499 local terms energy: -158.873773 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -42.154 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: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -625.521912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.521912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.570283 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.619 local terms energy: -188.400678 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -46.247 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -588.896407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918608 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -141.711 Base-Backbone interact. energy: 1.222 local terms energy: -184.130774 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -42.837 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -533.455838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.455838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.287708 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -148.719 Base-Backbone interact. energy: 4.798 local terms energy: -164.442315 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -44.745 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -526.690669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544302 (E_RNA) where: Base-Base interactions energy: -372.470 where: short stacking energy: -140.726 Base-Backbone interact. energy: -3.506 local terms energy: -152.568042 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -728.022362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.022362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.842243 (E_RNA) where: Base-Base interactions energy: -508.921 where: short stacking energy: -177.187 Base-Backbone interact. energy: 0.227 local terms energy: -220.148030 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -53.429 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -702.744488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.744488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.548627 (E_RNA) where: Base-Base interactions energy: -485.022 where: short stacking energy: -181.190 Base-Backbone interact. energy: -0.943 local terms energy: -218.583657 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 1.804 (S_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: 262 Temperature: 1.000000 Total energy: -708.413963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.413963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.204248 (E_RNA) where: Base-Base interactions energy: -511.366 where: short stacking energy: -190.618 Base-Backbone interact. energy: -1.760 local terms energy: -196.077580 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -48.008 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -682.659548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.659548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.536642 (E_RNA) where: Base-Base interactions energy: -488.204 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.084 local terms energy: -195.249005 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -52.305 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -648.148293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.148293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.270189 (E_RNA) where: Base-Base interactions energy: -448.347 where: short stacking energy: -177.824 Base-Backbone interact. energy: -0.331 local terms energy: -200.592113 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -53.397 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -600.849272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.849272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807615 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -155.859 Base-Backbone interact. energy: -1.582 local terms energy: -184.829037 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -44.251 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -631.525257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.525257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.406198 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -163.813 Base-Backbone interact. energy: -1.090 local terms energy: -197.848667 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -45.702 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -564.912332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935959 (E_RNA) where: Base-Base interactions energy: -396.181 where: short stacking energy: -151.661 Base-Backbone interact. energy: -2.220 local terms energy: -167.535233 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -531.860730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.860730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276949 (E_RNA) where: Base-Base interactions energy: -371.486 where: short stacking energy: -145.212 Base-Backbone interact. energy: 3.011 local terms energy: -163.801464 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -32.882 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -524.241566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.241566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862554 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -143.762 Base-Backbone interact. energy: 1.114 local terms energy: -160.000764 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -35.387 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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -717.532461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.532461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.883794 (E_RNA) where: Base-Base interactions energy: -510.129 where: short stacking energy: -197.595 Base-Backbone interact. energy: 1.368 local terms energy: -209.123207 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -54.521 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -696.344786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.344786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.771464 (E_RNA) where: Base-Base interactions energy: -493.485 where: short stacking energy: -185.952 Base-Backbone interact. energy: -1.286 local terms energy: -202.000764 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -54.834 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: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -682.770602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.770602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.494720 (E_RNA) where: Base-Base interactions energy: -470.591 where: short stacking energy: -180.835 Base-Backbone interact. energy: -1.686 local terms energy: -211.217727 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -54.283 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: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -668.279334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.279334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.241473 (E_RNA) where: Base-Base interactions energy: -463.012 where: short stacking energy: -179.065 Base-Backbone interact. energy: -0.444 local terms energy: -205.786145 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. 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: -657.552814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.552814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.492778 (E_RNA) where: Base-Base interactions energy: -453.334 where: short stacking energy: -184.030 Base-Backbone interact. energy: -0.697 local terms energy: -205.461435 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -53.736 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -633.570885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.570885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.946745 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -169.861 Base-Backbone interact. energy: -1.401 local terms energy: -186.860169 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 1.376 (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: 263 Temperature: 1.200000 Total energy: -600.576290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864143 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.622 local terms energy: -176.258351 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.288 (S_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: 263 Temperature: 1.250000 Total energy: -581.784252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235525 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -148.193 Base-Backbone interact. energy: 2.565 local terms energy: -170.899521 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -517.621519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.376460 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -128.271 Base-Backbone interact. energy: 1.542 local terms energy: -170.445157 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -35.763 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -535.348885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.348885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.586652 (E_RNA) where: Base-Base interactions energy: -374.844 where: short stacking energy: -142.268 Base-Backbone interact. energy: 0.516 local terms energy: -163.258342 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 2.238 (S_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: 264 Temperature: 0.900000 Total energy: -711.818856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.818856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.744564 (E_RNA) where: Base-Base interactions energy: -505.312 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.446 local terms energy: -206.985907 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -51.920 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -700.502149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.502149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.760735 (E_RNA) where: Base-Base interactions energy: -484.401 where: short stacking energy: -180.858 Base-Backbone interact. energy: 0.695 local terms energy: -217.054504 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.259 (S_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: 264 Temperature: 1.000000 Total energy: -688.314696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.314696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.332130 (E_RNA) where: Base-Base interactions energy: -488.949 where: short stacking energy: -184.311 Base-Backbone interact. energy: -1.596 local terms energy: -198.786581 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.563 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: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -674.219281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.219281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.059518 (E_RNA) where: Base-Base interactions energy: -480.467 where: short stacking energy: -171.387 Base-Backbone interact. energy: 0.129 local terms energy: -194.721320 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -47.293 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: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -630.140695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.140695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.848061 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -167.095 Base-Backbone interact. energy: 1.842 local terms energy: -194.792812 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -53.630 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -632.409023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.409023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.990452 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -169.996 Base-Backbone interact. energy: 1.969 local terms energy: -195.440254 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -50.385 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: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -566.452474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.452474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146311 (E_RNA) where: Base-Base interactions energy: -391.706 where: short stacking energy: -142.242 Base-Backbone interact. energy: 1.280 local terms energy: -176.720416 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -43.329 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -588.770000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.456591 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -147.707 Base-Backbone interact. energy: -1.720 local terms energy: -174.422584 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -48.029 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -557.931147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.372682 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -151.026 Base-Backbone interact. energy: 2.153 local terms energy: -173.503825 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 1.442 (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: 264 Temperature: 1.350000 Total energy: -510.427529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385383 (E_RNA) where: Base-Base interactions energy: -339.281 where: short stacking energy: -134.366 Base-Backbone interact. energy: 1.078 local terms energy: -173.182414 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -36.554 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: 265 Temperature: 0.900000 Total energy: -708.836484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.836484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.100529 (E_RNA) where: Base-Base interactions energy: -507.622 where: short stacking energy: -180.692 Base-Backbone interact. energy: 0.961 local terms energy: -202.439157 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -48.827 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: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -692.794530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.794530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.188787 (E_RNA) where: Base-Base interactions energy: -476.209 where: short stacking energy: -177.648 Base-Backbone interact. energy: 0.093 local terms energy: -217.073083 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -55.204 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: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -680.725496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.725496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.591775 (E_RNA) where: Base-Base interactions energy: -482.022 where: short stacking energy: -176.427 Base-Backbone interact. energy: 0.125 local terms energy: -199.694090 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.216 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: 265 Temperature: 1.050000 Total energy: -686.755858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.755858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.244900 (E_RNA) where: Base-Base interactions energy: -470.909 where: short stacking energy: -171.528 Base-Backbone interact. energy: -1.153 local terms energy: -215.183035 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -49.455 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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -648.211878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.211878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.352567 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -178.537 Base-Backbone interact. energy: 1.169 local terms energy: -208.253679 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.937 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -622.887487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.887487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.415218 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -163.919 Base-Backbone interact. energy: 3.555 local terms energy: -182.076698 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -48.746 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -625.934401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.934401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.056572 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -162.852 Base-Backbone interact. energy: 1.050 local terms energy: -202.399610 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -44.662 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -557.072779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603564 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.749 local terms energy: -168.549814 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -33.307 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -566.453440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910592 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -145.986 Base-Backbone interact. energy: -1.046 local terms energy: -169.453825 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.457 (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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -511.927370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.927370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.553719 (E_RNA) where: Base-Base interactions energy: -367.822 where: short stacking energy: -133.507 Base-Backbone interact. energy: -1.150 local terms energy: -144.581836 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 1.626 (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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -726.972267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.972267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.216476 (E_RNA) where: Base-Base interactions energy: -514.003 where: short stacking energy: -175.431 Base-Backbone interact. energy: -1.352 local terms energy: -212.861264 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -50.922 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -690.512923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.512923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.158086 (E_RNA) where: Base-Base interactions energy: -478.432 where: short stacking energy: -182.352 Base-Backbone interact. energy: 0.505 local terms energy: -213.231376 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -54.120 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -691.514782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.322345 (E_RNA) where: Base-Base interactions energy: -480.847 where: short stacking energy: -181.489 Base-Backbone interact. energy: 0.118 local terms energy: -211.593670 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -51.990 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -673.748989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.748989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.003827 (E_RNA) where: Base-Base interactions energy: -466.160 where: short stacking energy: -164.751 Base-Backbone interact. energy: 0.349 local terms energy: -208.192113 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -54.639 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: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -633.567588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.567588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.906136 (E_RNA) where: Base-Base interactions energy: -440.414 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.825 local terms energy: -192.667487 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.339 (S_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: 266 Temperature: 1.150000 Total energy: -626.770248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.770248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.807593 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -174.017 Base-Backbone interact. energy: -2.607 local terms energy: -200.909279 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -45.968 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -559.034251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849046 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -142.528 Base-Backbone interact. energy: -1.194 local terms energy: -187.273391 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -40.026 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -595.323066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.323066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860948 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.116 local terms energy: -182.422531 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.538 (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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -538.682088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.682088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821019 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.243 local terms energy: -159.954616 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -42.801 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -514.812072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819001 (E_RNA) where: Base-Base interactions energy: -350.517 where: short stacking energy: -139.318 Base-Backbone interact. energy: -1.259 local terms energy: -165.042470 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -41.310 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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -714.884760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.884760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.138856 (E_RNA) where: Base-Base interactions energy: -488.020 where: short stacking energy: -186.597 Base-Backbone interact. energy: -0.812 local terms energy: -226.306306 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -56.375 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: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -685.890281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.890281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.330311 (E_RNA) where: Base-Base interactions energy: -488.944 where: short stacking energy: -168.481 Base-Backbone interact. energy: -1.813 local terms energy: -195.573312 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -42.646 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: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -679.911245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.911245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.161079 (E_RNA) where: Base-Base interactions energy: -481.631 where: short stacking energy: -185.258 Base-Backbone interact. energy: 4.367 local terms energy: -202.897095 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -55.908 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -660.939590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.939590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.180016 (E_RNA) where: Base-Base interactions energy: -473.712 where: short stacking energy: -167.658 Base-Backbone interact. energy: 4.221 local terms energy: -191.689355 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -663.089005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.089005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.268440 (E_RNA) where: Base-Base interactions energy: -465.625 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.703 local terms energy: -197.940716 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.910 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -621.479497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.479497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.289886 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.598 local terms energy: -199.270976 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -50.142 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -587.187842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870611 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -165.160 Base-Backbone interact. energy: 0.138 local terms energy: -185.391381 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -551.045025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.254553 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.850 local terms energy: -190.101819 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.638 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -570.409569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312449 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.320 local terms energy: -164.700837 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -47.334 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -535.368207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.368207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.069203 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.023 local terms energy: -159.048599 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -33.935 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -725.922206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.922206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.224446 (E_RNA) where: Base-Base interactions energy: -517.061 where: short stacking energy: -194.535 Base-Backbone interact. energy: -1.076 local terms energy: -208.087116 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -58.837 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: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -681.715215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.715215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.906711 (E_RNA) where: Base-Base interactions energy: -473.816 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.254 local terms energy: -207.836196 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -52.719 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -671.517329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.517329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.784023 (E_RNA) where: Base-Base interactions energy: -475.847 where: short stacking energy: -182.224 Base-Backbone interact. energy: -1.082 local terms energy: -195.855732 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -668.680568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.680568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.915526 (E_RNA) where: Base-Base interactions energy: -461.790 where: short stacking energy: -171.510 Base-Backbone interact. energy: -1.175 local terms energy: -205.950703 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -58.150 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -632.894758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.894758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.630697 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.461 local terms energy: -197.051048 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.291 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: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -645.047778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.047778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.148949 (E_RNA) where: Base-Base interactions energy: -448.722 where: short stacking energy: -163.039 Base-Backbone interact. energy: -1.254 local terms energy: -196.173770 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -49.477 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -560.670563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335090 (E_RNA) where: Base-Base interactions energy: -398.457 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.503 local terms energy: -162.375265 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -536.435682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.318047 (E_RNA) where: Base-Base interactions energy: -363.925 where: short stacking energy: -135.491 Base-Backbone interact. energy: -0.453 local terms energy: -172.940755 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -33.222 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -597.132047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958630 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.814 local terms energy: -195.620107 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -50.215 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -538.218769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.425627 (E_RNA) where: Base-Base interactions energy: -366.004 where: short stacking energy: -120.449 Base-Backbone interact. energy: 0.424 local terms energy: -173.845626 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 1.207 (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: 269 Temperature: 0.900000 Total energy: -712.783532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.783532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.234701 (E_RNA) where: Base-Base interactions energy: -496.946 where: short stacking energy: -179.157 Base-Backbone interact. energy: -0.024 local terms energy: -216.264530 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -50.185 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -712.879275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.879275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.599065 (E_RNA) where: Base-Base interactions energy: -500.647 where: short stacking energy: -187.508 Base-Backbone interact. energy: -1.248 local terms energy: -211.703376 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -54.995 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -685.640584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.640584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.960775 (E_RNA) where: Base-Base interactions energy: -478.040 where: short stacking energy: -192.020 Base-Backbone interact. energy: 3.051 local terms energy: -210.972537 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.320 (S_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: 269 Temperature: 1.050000 Total energy: -647.188806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.188806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.898052 (E_RNA) where: Base-Base interactions energy: -449.412 where: short stacking energy: -170.394 Base-Backbone interact. energy: -1.636 local terms energy: -196.849565 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -52.010 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -648.544365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.544365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.645245 (E_RNA) where: Base-Base interactions energy: -452.988 where: short stacking energy: -165.295 Base-Backbone interact. energy: 0.543 local terms energy: -197.200535 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -53.350 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: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -635.469079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.469079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.454950 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -163.277 Base-Backbone interact. energy: 0.702 local terms energy: -190.178431 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.986 (S_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: 269 Temperature: 1.200000 Total energy: -579.323174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.323174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060933 (E_RNA) where: Base-Base interactions energy: -387.564 where: short stacking energy: -155.957 Base-Backbone interact. energy: -2.328 local terms energy: -191.168868 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -40.988 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -558.538377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087161 (E_RNA) where: Base-Base interactions energy: -385.664 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.787 local terms energy: -172.636421 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -46.565 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -549.368069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.368069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004591 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.811 local terms energy: -184.870816 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -32.832 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -526.420982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.420982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.593706 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -139.673 Base-Backbone interact. energy: -1.155 local terms energy: -160.395775 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.173 (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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -721.349398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.349398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.325742 (E_RNA) where: Base-Base interactions energy: -517.875 where: short stacking energy: -190.960 Base-Backbone interact. energy: 0.213 local terms energy: -204.664242 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -51.835 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: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -705.913137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.913137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.996073 (E_RNA) where: Base-Base interactions energy: -503.714 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.838 local terms energy: -203.444054 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -53.912 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: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -686.193853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.193853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.668018 (E_RNA) where: Base-Base interactions energy: -480.128 where: short stacking energy: -179.454 Base-Backbone interact. energy: 0.571 local terms energy: -207.110378 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -54.751 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -649.098227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.098227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.495544 (E_RNA) where: Base-Base interactions energy: -449.771 where: short stacking energy: -170.410 Base-Backbone interact. energy: 0.368 local terms energy: -200.093051 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -54.723 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -660.145364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.145364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.900729 (E_RNA) where: Base-Base interactions energy: -463.817 where: short stacking energy: -174.583 Base-Backbone interact. energy: 0.255 local terms energy: -197.338600 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -49.963 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -614.291747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.291747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.913872 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.815 local terms energy: -187.790832 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -53.065 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -588.431182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.431182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.978942 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.841 local terms energy: -180.479038 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -548.804280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293237 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.752 local terms energy: -152.826859 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -43.128 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -531.136359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.136359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.816434 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.213 local terms energy: -163.927594 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -36.777 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -508.942639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.942639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.807108 (E_RNA) where: Base-Base interactions energy: -348.945 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.276 local terms energy: -160.586246 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -35.584 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -707.300531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.300531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.841528 (E_RNA) where: Base-Base interactions energy: -490.161 where: short stacking energy: -192.379 Base-Backbone interact. energy: -1.104 local terms energy: -216.576516 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -57.742 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -701.315426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.315426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.529077 (E_RNA) where: Base-Base interactions energy: -489.489 where: short stacking energy: -192.831 Base-Backbone interact. energy: -0.229 local terms energy: -211.811100 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -686.225744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.225744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.820809 (E_RNA) where: Base-Base interactions energy: -490.422 where: short stacking energy: -182.941 Base-Backbone interact. energy: 1.798 local terms energy: -199.197400 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -654.677016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.677016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.497624 (E_RNA) where: Base-Base interactions energy: -452.528 where: short stacking energy: -167.986 Base-Backbone interact. energy: -2.856 local terms energy: -200.114014 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -57.475 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -648.108770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.108770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.972397 (E_RNA) where: Base-Base interactions energy: -472.292 where: short stacking energy: -175.567 Base-Backbone interact. energy: -1.834 local terms energy: -174.846509 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.142 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -605.006124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.497605 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.959 local terms energy: -186.132782 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.110 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -612.828431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.828431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.450276 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.745 local terms energy: -186.307293 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.306 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -580.719688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.996039 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -154.562 Base-Backbone interact. energy: 1.069 local terms energy: -185.542904 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -40.831 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -526.541775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.541775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.962982 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.531 local terms energy: -156.624624 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -33.296 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -541.072193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.072193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.638521 (E_RNA) where: Base-Base interactions energy: -379.921 where: short stacking energy: -139.099 Base-Backbone interact. energy: 4.841 local terms energy: -166.557596 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -39.972 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -709.562693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.562693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.175448 (E_RNA) where: Base-Base interactions energy: -496.091 where: short stacking energy: -185.344 Base-Backbone interact. energy: -0.408 local terms energy: -213.675852 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -53.146 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -705.280635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.280635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.569892 (E_RNA) where: Base-Base interactions energy: -511.570 where: short stacking energy: -175.862 Base-Backbone interact. energy: -1.365 local terms energy: -193.635442 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -60.632 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -681.036531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.779803 (E_RNA) where: Base-Base interactions energy: -485.546 where: short stacking energy: -173.270 Base-Backbone interact. energy: 1.129 local terms energy: -197.363087 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -44.948 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -655.549104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.549104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.348634 (E_RNA) where: Base-Base interactions energy: -468.490 where: short stacking energy: -174.331 Base-Backbone interact. energy: -1.083 local terms energy: -186.775611 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -52.461 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -628.115302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.115302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.195042 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -160.303 Base-Backbone interact. energy: 0.871 local terms energy: -195.104351 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -45.768 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -621.719784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.719784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.326247 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -166.782 Base-Backbone interact. energy: -1.197 local terms energy: -184.729195 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -46.709 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -563.686712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336026 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -143.358 Base-Backbone interact. energy: 1.076 local terms energy: -172.534479 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -31.326 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -608.323407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.323407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.624859 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.467 local terms energy: -178.791645 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.021 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -551.571591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.571591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948651 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -138.859 Base-Backbone interact. energy: 0.611 local terms energy: -178.752631 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -43.162 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -529.201161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.201161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729690 (E_RNA) where: Base-Base interactions energy: -362.910 where: short stacking energy: -147.135 Base-Backbone interact. energy: 0.054 local terms energy: -167.873550 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -720.770653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.770653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.523039 (E_RNA) where: Base-Base interactions energy: -503.016 where: short stacking energy: -192.238 Base-Backbone interact. energy: -1.390 local terms energy: -218.117053 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -698.100681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.100681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.492490 (E_RNA) where: Base-Base interactions energy: -475.205 where: short stacking energy: -189.531 Base-Backbone interact. energy: -1.227 local terms energy: -224.060360 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -60.061 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -698.789466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.789466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.577223 (E_RNA) where: Base-Base interactions energy: -494.360 where: short stacking energy: -192.695 Base-Backbone interact. energy: -2.917 local terms energy: -202.299909 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -55.033 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: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -650.853463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.853463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.362867 (E_RNA) where: Base-Base interactions energy: -447.679 where: short stacking energy: -166.999 Base-Backbone interact. energy: 0.027 local terms energy: -203.711345 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.247 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -653.269764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.269764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.553107 (E_RNA) where: Base-Base interactions energy: -466.362 where: short stacking energy: -185.258 Base-Backbone interact. energy: -1.003 local terms energy: -188.188193 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -58.561 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -616.516170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.516170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.467104 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -155.791 Base-Backbone interact. energy: -1.818 local terms energy: -181.937863 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -40.156 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -588.583182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678232 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -148.946 Base-Backbone interact. energy: -1.471 local terms energy: -179.115468 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -41.989 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -593.999875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321189 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -169.756 Base-Backbone interact. energy: 0.545 local terms energy: -190.146753 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -42.372 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -546.419878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616138 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -156.476 Base-Backbone interact. energy: -1.280 local terms energy: -149.241928 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -497.989447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.989447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.201479 (E_RNA) where: Base-Base interactions energy: -334.408 where: short stacking energy: -119.155 Base-Backbone interact. energy: -0.472 local terms energy: -166.321044 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 3.212 (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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -719.012230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.012230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.629725 (E_RNA) where: Base-Base interactions energy: -496.871 where: short stacking energy: -189.431 Base-Backbone interact. energy: -1.877 local terms energy: -220.881775 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -58.346 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -718.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.502656 (E_RNA) where: Base-Base interactions energy: -503.943 where: short stacking energy: -196.448 Base-Backbone interact. energy: -0.991 local terms energy: -214.569203 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -59.019 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: 274 Temperature: 1.000000 Total energy: -696.632777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.632777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.211334 (E_RNA) where: Base-Base interactions energy: -486.597 where: short stacking energy: -179.169 Base-Backbone interact. energy: -1.202 local terms energy: -209.411856 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -54.258 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: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -650.747679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.747679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.215329 (E_RNA) where: Base-Base interactions energy: -467.098 where: short stacking energy: -166.557 Base-Backbone interact. energy: -1.150 local terms energy: -182.967030 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -46.825 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -634.475961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.475961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.548222 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.526 local terms energy: -198.589047 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.948 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -622.632688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.632688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.716585 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -163.236 Base-Backbone interact. energy: -1.726 local terms energy: -188.004974 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 2.084 (S_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: 274 Temperature: 1.200000 Total energy: -598.550551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.550551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111656 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -151.504 Base-Backbone interact. energy: -2.085 local terms energy: -188.307911 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.978 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -581.717097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.717097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947765 (E_RNA) where: Base-Base interactions energy: -383.932 where: short stacking energy: -146.573 Base-Backbone interact. energy: -1.186 local terms energy: -197.829535 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -47.722 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -532.420611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526897 (E_RNA) where: Base-Base interactions energy: -364.475 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.585 local terms energy: -168.467124 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -28.068 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: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -512.155818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.594117 (E_RNA) where: Base-Base interactions energy: -351.540 where: short stacking energy: -126.766 Base-Backbone interact. energy: -1.326 local terms energy: -161.728858 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -718.602889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.602889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.314086 (E_RNA) where: Base-Base interactions energy: -510.079 where: short stacking energy: -191.530 Base-Backbone interact. energy: -0.081 local terms energy: -209.153139 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -53.709 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -710.881798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.881798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.004331 (E_RNA) where: Base-Base interactions energy: -502.064 where: short stacking energy: -190.015 Base-Backbone interact. energy: -0.433 local terms energy: -209.507256 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -58.507 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -707.496238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.496238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.905298 (E_RNA) where: Base-Base interactions energy: -482.105 where: short stacking energy: -182.550 Base-Backbone interact. energy: -1.012 local terms energy: -224.787626 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -54.165 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -672.072793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.072793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.500492 (E_RNA) where: Base-Base interactions energy: -475.388 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.949 local terms energy: -197.163578 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -47.374 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -639.316744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.316744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.751110 (E_RNA) where: Base-Base interactions energy: -450.481 where: short stacking energy: -167.944 Base-Backbone interact. energy: 3.861 local terms energy: -193.131180 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -50.363 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -624.385130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.385130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.649238 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -151.363 Base-Backbone interact. energy: 0.240 local terms energy: -182.082591 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 1.264 (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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -586.142957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.977500 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.478 local terms energy: -176.915350 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -562.985568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412308 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -138.674 Base-Backbone interact. energy: -1.779 local terms energy: -179.364734 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -34.388 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -522.171033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.171033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.959972 (E_RNA) where: Base-Base interactions energy: -354.510 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.598 local terms energy: -167.852569 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -31.464 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -535.494741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.765925 (E_RNA) where: Base-Base interactions energy: -362.857 where: short stacking energy: -138.964 Base-Backbone interact. energy: -1.646 local terms energy: -172.263204 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -714.728477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.728477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.076494 (E_RNA) where: Base-Base interactions energy: -496.688 where: short stacking energy: -184.008 Base-Backbone interact. energy: -0.872 local terms energy: -217.516503 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -60.330 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: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -704.974090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.974090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.187991 (E_RNA) where: Base-Base interactions energy: -499.696 where: short stacking energy: -184.264 Base-Backbone interact. energy: -0.920 local terms energy: -205.571438 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -674.770888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.770888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.922145 (E_RNA) where: Base-Base interactions energy: -472.166 where: short stacking energy: -181.426 Base-Backbone interact. energy: -0.539 local terms energy: -203.217118 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.353 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -667.204491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.204491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.182683 (E_RNA) where: Base-Base interactions energy: -462.438 where: short stacking energy: -172.920 Base-Backbone interact. energy: -1.479 local terms energy: -204.265089 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -52.535 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -649.172818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.172818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.562330 (E_RNA) where: Base-Base interactions energy: -466.543 where: short stacking energy: -178.798 Base-Backbone interact. energy: 0.109 local terms energy: -183.127873 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.792 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: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -623.963729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.963729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.888498 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -161.281 Base-Backbone interact. energy: 2.543 local terms energy: -198.584869 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -59.675 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -579.213733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744194 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -151.326 Base-Backbone interact. energy: 1.663 local terms energy: -182.760534 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 1.530 (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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -551.779118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.310193 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -162.982 Base-Backbone interact. energy: 0.447 local terms energy: -166.940695 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -45.154 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -546.058818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.058818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640918 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -135.953 Base-Backbone interact. energy: 4.941 local terms energy: -167.195290 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -34.004 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -535.303691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.303691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.929841 (E_RNA) where: Base-Base interactions energy: -369.754 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.068 local terms energy: -166.108045 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -39.449 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -730.414122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.414122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.173988 (E_RNA) where: Base-Base interactions energy: -505.967 where: short stacking energy: -191.173 Base-Backbone interact. energy: -1.104 local terms energy: -224.103001 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -58.869 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -702.902157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.902157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.335455 (E_RNA) where: Base-Base interactions energy: -486.528 where: short stacking energy: -178.894 Base-Backbone interact. energy: -0.714 local terms energy: -216.093218 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -55.578 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -698.078220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.078220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.892690 (E_RNA) where: Base-Base interactions energy: -484.614 where: short stacking energy: -177.341 Base-Backbone interact. energy: -0.413 local terms energy: -213.866365 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -49.074 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: 277 Temperature: 1.050000 Total energy: -677.514066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.514066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.900527 (E_RNA) where: Base-Base interactions energy: -473.498 where: short stacking energy: -182.033 Base-Backbone interact. energy: -1.636 local terms energy: -202.766084 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -48.716 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -632.342125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.342125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.634271 (E_RNA) where: Base-Base interactions energy: -444.746 where: short stacking energy: -169.951 Base-Backbone interact. energy: -2.075 local terms energy: -186.813635 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -55.063 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: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -617.168294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.168294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.608767 (E_RNA) where: Base-Base interactions energy: -438.589 where: short stacking energy: -155.979 Base-Backbone interact. energy: 0.638 local terms energy: -179.657948 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -40.129 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -547.009129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.009129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.730864 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.568 local terms energy: -172.147153 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -559.848276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520570 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.874 local terms energy: -160.609090 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -38.974 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -552.174162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705400 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -151.868 Base-Backbone interact. energy: 4.016 local terms energy: -156.380068 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -37.465 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -525.062822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.062822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.754365 (E_RNA) where: Base-Base interactions energy: -378.061 where: short stacking energy: -132.253 Base-Backbone interact. energy: 2.150 local terms energy: -149.842702 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -35.644 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -706.852852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.852852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.637128 (E_RNA) where: Base-Base interactions energy: -483.948 where: short stacking energy: -186.625 Base-Backbone interact. energy: -0.191 local terms energy: -223.498169 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -50.003 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: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -694.468848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.468848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.077173 (E_RNA) where: Base-Base interactions energy: -478.706 where: short stacking energy: -190.682 Base-Backbone interact. energy: 2.891 local terms energy: -220.261310 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -55.377 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -710.678294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.678294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.831855 (E_RNA) where: Base-Base interactions energy: -495.671 where: short stacking energy: -184.116 Base-Backbone interact. energy: -1.172 local terms energy: -213.989467 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.154 (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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -666.881960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.881960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.494523 (E_RNA) where: Base-Base interactions energy: -448.438 where: short stacking energy: -155.551 Base-Backbone interact. energy: -1.171 local terms energy: -217.885103 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -53.162 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -634.883207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.883207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.080456 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -180.408 Base-Backbone interact. energy: -0.053 local terms energy: -192.217787 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -608.663326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.326066 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.241 local terms energy: -178.154581 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -47.837 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -568.798608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.798608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651446 (E_RNA) where: Base-Base interactions energy: -395.836 where: short stacking energy: -153.114 Base-Backbone interact. energy: 0.136 local terms energy: -173.951325 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -40.126 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -545.157254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.157254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.913730 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -132.162 Base-Backbone interact. energy: -3.413 local terms energy: -173.825254 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -37.823 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -568.959803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002711 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -150.641 Base-Backbone interact. energy: 1.039 local terms energy: -164.843244 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -46.428 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -530.979777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227833 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.910 local terms energy: -164.183138 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -36.157 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -699.732695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.732695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.965120 (E_RNA) where: Base-Base interactions energy: -488.535 where: short stacking energy: -193.810 Base-Backbone interact. energy: -1.996 local terms energy: -209.434509 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -55.877 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: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -719.602644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.602644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.052160 (E_RNA) where: Base-Base interactions energy: -513.099 where: short stacking energy: -189.823 Base-Backbone interact. energy: -1.167 local terms energy: -206.785538 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -54.341 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -683.101297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.101297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.043189 (E_RNA) where: Base-Base interactions energy: -476.682 where: short stacking energy: -177.646 Base-Backbone interact. energy: -1.117 local terms energy: -206.244211 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -50.596 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -672.939563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.939563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.873246 (E_RNA) where: Base-Base interactions energy: -457.724 where: short stacking energy: -169.648 Base-Backbone interact. energy: 0.257 local terms energy: -216.405844 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -48.984 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: 279 Temperature: 1.100000 Total energy: -636.284318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.284318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.800834 (E_RNA) where: Base-Base interactions energy: -444.056 where: short stacking energy: -167.100 Base-Backbone interact. energy: -1.519 local terms energy: -191.226337 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -44.568 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -625.904044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.904044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.650071 (E_RNA) where: Base-Base interactions energy: -460.135 where: short stacking energy: -163.356 Base-Backbone interact. energy: -2.128 local terms energy: -164.387241 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.746 (S_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: 279 Temperature: 1.200000 Total energy: -571.809100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883983 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.952 local terms energy: -187.107948 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 1.075 (S_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: 279 Temperature: 1.250000 Total energy: -553.460795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945513 (E_RNA) where: Base-Base interactions energy: -384.666 where: short stacking energy: -153.131 Base-Backbone interact. energy: -1.605 local terms energy: -167.674768 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -37.755 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -538.236929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264510 (E_RNA) where: Base-Base interactions energy: -365.473 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.711 local terms energy: -173.079834 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -40.494 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: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -539.607137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202680 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -141.047 Base-Backbone interact. energy: 2.714 local terms energy: -158.653741 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -742.870682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.870682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.320280 (E_RNA) where: Base-Base interactions energy: -519.934 where: short stacking energy: -184.314 Base-Backbone interact. energy: -1.673 local terms energy: -221.714179 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -55.191 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -705.071950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.071950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.144184 (E_RNA) where: Base-Base interactions energy: -488.259 where: short stacking energy: -199.707 Base-Backbone interact. energy: -0.909 local terms energy: -216.976210 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -55.974 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: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -688.882506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.882506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.859636 (E_RNA) where: Base-Base interactions energy: -487.671 where: short stacking energy: -185.017 Base-Backbone interact. energy: -0.258 local terms energy: -201.931204 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.977 (S_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: 280 Temperature: 1.050000 Total energy: -659.744744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.744744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.006896 (E_RNA) where: Base-Base interactions energy: -455.055 where: short stacking energy: -174.873 Base-Backbone interact. energy: -1.084 local terms energy: -203.868632 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -54.698 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -646.386691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.386691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.982467 (E_RNA) where: Base-Base interactions energy: -448.371 where: short stacking energy: -153.937 Base-Backbone interact. energy: 3.014 local terms energy: -201.625145 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -636.907703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.907703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.541229 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.556 local terms energy: -196.590434 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -49.646 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -569.043446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.746867 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.843 local terms energy: -185.118766 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -52.269 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -550.531748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325586 (E_RNA) where: Base-Base interactions energy: -388.020 where: short stacking energy: -147.986 Base-Backbone interact. energy: -2.141 local terms energy: -161.165285 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -35.704 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -542.731859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207915 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -151.117 Base-Backbone interact. energy: 0.578 local terms energy: -168.094637 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 6.476 (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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -516.179140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.179140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.256035 (E_RNA) where: Base-Base interactions energy: -365.616 where: short stacking energy: -128.785 Base-Backbone interact. energy: 0.368 local terms energy: -152.007836 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -734.265382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.265382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.869862 (E_RNA) where: Base-Base interactions energy: -532.730 where: short stacking energy: -194.519 Base-Backbone interact. energy: -0.647 local terms energy: -201.492719 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.929 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -701.993914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.993914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.344002 (E_RNA) where: Base-Base interactions energy: -494.343 where: short stacking energy: -181.730 Base-Backbone interact. energy: -1.813 local terms energy: -206.188167 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -51.281 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: 281 Temperature: 1.000000 Total energy: -684.112145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.112145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.464666 (E_RNA) where: Base-Base interactions energy: -497.069 where: short stacking energy: -187.470 Base-Backbone interact. energy: 0.674 local terms energy: -188.069536 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -51.695 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -677.755929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.755929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.184236 (E_RNA) where: Base-Base interactions energy: -473.838 where: short stacking energy: -176.654 Base-Backbone interact. energy: 0.502 local terms energy: -205.848812 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -53.818 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: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -642.696862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.696862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.574305 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -173.124 Base-Backbone interact. energy: -1.077 local terms energy: -200.129604 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.640 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -636.132354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.132354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.763953 (E_RNA) where: Base-Base interactions energy: -463.674 where: short stacking energy: -156.404 Base-Backbone interact. energy: 2.125 local terms energy: -176.215023 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 1.632 (S_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: 281 Temperature: 1.200000 Total energy: -579.747472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917403 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.484 local terms energy: -176.904211 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -46.960 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -570.432649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342476 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -140.905 Base-Backbone interact. energy: 3.424 local terms energy: -164.185842 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -35.836 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -568.414501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213278 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -146.570 Base-Backbone interact. energy: -1.151 local terms energy: -180.721253 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -37.627 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -481.934392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.934392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.296925 (E_RNA) where: Base-Base interactions energy: -336.575 where: short stacking energy: -126.766 Base-Backbone interact. energy: -1.204 local terms energy: -146.518179 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -705.950215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.950215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.602326 (E_RNA) where: Base-Base interactions energy: -486.191 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.616 local terms energy: -219.795690 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -50.985 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -700.122064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.122064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.457802 (E_RNA) where: Base-Base interactions energy: -492.167 where: short stacking energy: -179.104 Base-Backbone interact. energy: -1.178 local terms energy: -207.113451 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -49.048 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -661.315750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.315750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.313352 (E_RNA) where: Base-Base interactions energy: -464.386 where: short stacking energy: -177.196 Base-Backbone interact. energy: -0.319 local terms energy: -197.607707 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -51.158 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -672.395454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.395454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.638755 (E_RNA) where: Base-Base interactions energy: -457.030 where: short stacking energy: -159.486 Base-Backbone interact. energy: -3.342 local terms energy: -212.265999 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.243 (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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -641.853934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.853934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.442505 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.748 local terms energy: -197.578820 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -53.377 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -627.948131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.948131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.127757 (E_RNA) where: Base-Base interactions energy: -453.299 where: short stacking energy: -168.379 Base-Backbone interact. energy: -1.434 local terms energy: -173.394988 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -49.432 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -593.626574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129813 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -146.660 Base-Backbone interact. energy: 0.956 local terms energy: -181.961662 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -40.564 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -566.233794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.635471 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.933 local terms energy: -182.863786 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -39.500 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -544.574965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.574965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402135 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.673 local terms energy: -173.039835 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -42.289 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -536.728443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.728443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930240 (E_RNA) where: Base-Base interactions energy: -376.915 where: short stacking energy: -135.561 Base-Backbone interact. energy: -1.114 local terms energy: -159.901210 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -36.251 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -699.360238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.360238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.649477 (E_RNA) where: Base-Base interactions energy: -488.769 where: short stacking energy: -179.561 Base-Backbone interact. energy: 0.919 local terms energy: -212.799560 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -50.901 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -693.195334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.195334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.434697 (E_RNA) where: Base-Base interactions energy: -479.053 where: short stacking energy: -177.506 Base-Backbone interact. energy: 0.656 local terms energy: -215.038105 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.239 (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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -646.596743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.596743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.586047 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -169.228 Base-Backbone interact. energy: -1.015 local terms energy: -201.855836 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.199 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -640.965459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.965459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.679564 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -176.855 Base-Backbone interact. energy: -1.281 local terms energy: -201.687214 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.508 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -638.247049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.247049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.869991 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -169.216 Base-Backbone interact. energy: 1.173 local terms energy: -201.033543 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.741 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -625.648317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.648317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.318034 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.634 local terms energy: -198.736394 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -47.945 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -604.669634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779387 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -157.524 Base-Backbone interact. energy: 1.601 local terms energy: -176.305675 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.110 (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: 283 Temperature: 1.250000 Total energy: -559.709004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.709004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370011 (E_RNA) where: Base-Base interactions energy: -386.744 where: short stacking energy: -154.323 Base-Backbone interact. energy: -1.278 local terms energy: -172.347524 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -37.017 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: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -546.052281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.052281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.263100 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -134.071 Base-Backbone interact. energy: -1.841 local terms energy: -162.136075 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -35.239 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: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -531.418406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.103307 (E_RNA) where: Base-Base interactions energy: -355.657 where: short stacking energy: -149.913 Base-Backbone interact. energy: -2.726 local terms energy: -173.720705 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -45.547 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -723.990887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.990887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.537906 (E_RNA) where: Base-Base interactions energy: -495.941 where: short stacking energy: -189.929 Base-Backbone interact. energy: -1.565 local terms energy: -227.032027 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -56.981 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -693.933494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.933494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.417995 (E_RNA) where: Base-Base interactions energy: -494.379 where: short stacking energy: -166.884 Base-Backbone interact. energy: 0.603 local terms energy: -200.642211 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -44.868 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -678.595345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.595345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.988488 (E_RNA) where: Base-Base interactions energy: -478.286 where: short stacking energy: -191.583 Base-Backbone interact. energy: 1.594 local terms energy: -202.297286 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -57.033 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -656.267473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.267473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.791630 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.435 local terms energy: -208.413804 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -50.252 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -617.200497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.200497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.491558 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -152.944 Base-Backbone interact. energy: -2.022 local terms energy: -185.182933 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -48.612 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -623.797325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.797325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.349694 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -171.146 Base-Backbone interact. energy: -1.250 local terms energy: -194.589843 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -50.712 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -580.842432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.842432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522158 (E_RNA) where: Base-Base interactions energy: -397.833 where: short stacking energy: -153.866 Base-Backbone interact. energy: -1.137 local terms energy: -182.552275 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -45.464 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -595.390013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066541 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.928 local terms energy: -194.010793 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.677 (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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -554.167990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.932364 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -144.608 Base-Backbone interact. energy: -2.773 local terms energy: -156.478128 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -45.064 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -555.769391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672379 (E_RNA) where: Base-Base interactions energy: -376.474 where: short stacking energy: -133.023 Base-Backbone interact. energy: 2.006 local terms energy: -182.204607 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -37.679 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -705.952758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.952758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.900596 (E_RNA) where: Base-Base interactions energy: -482.894 where: short stacking energy: -183.012 Base-Backbone interact. energy: -0.964 local terms energy: -223.041907 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -54.440 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -694.774295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.774295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.988044 (E_RNA) where: Base-Base interactions energy: -476.397 where: short stacking energy: -174.239 Base-Backbone interact. energy: 0.457 local terms energy: -219.047998 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.214 (S_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: 285 Temperature: 1.000000 Total energy: -669.901104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.901104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.850016 (E_RNA) where: Base-Base interactions energy: -475.794 where: short stacking energy: -178.003 Base-Backbone interact. energy: 0.757 local terms energy: -195.813552 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -57.286 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: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -669.248643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.248643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.126497 (E_RNA) where: Base-Base interactions energy: -463.084 where: short stacking energy: -177.931 Base-Backbone interact. energy: 1.538 local terms energy: -208.581286 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -54.033 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: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -619.843092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.843092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.314183 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -166.146 Base-Backbone interact. energy: -2.155 local terms energy: -174.702016 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -40.191 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: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -619.368707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.368707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.000957 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -166.365 Base-Backbone interact. energy: -1.551 local terms energy: -184.781308 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -43.058 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -589.638090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188385 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -151.456 Base-Backbone interact. energy: -1.870 local terms energy: -167.614233 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -38.855 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: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -573.323381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871382 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -149.285 Base-Backbone interact. energy: 1.412 local terms energy: -173.522710 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.548 (S_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: 285 Temperature: 1.300000 Total energy: -538.102281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.102281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848452 (E_RNA) where: Base-Base interactions energy: -366.253 where: short stacking energy: -141.579 Base-Backbone interact. energy: 0.086 local terms energy: -173.681660 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -531.054658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.054658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.319259 (E_RNA) where: Base-Base interactions energy: -387.101 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.646 local terms energy: -144.571397 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -29.082 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -726.932644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.932644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.392349 (E_RNA) where: Base-Base interactions energy: -507.470 where: short stacking energy: -185.533 Base-Backbone interact. energy: -1.275 local terms energy: -218.647396 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -56.069 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: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -715.595854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.595854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.170133 (E_RNA) where: Base-Base interactions energy: -506.699 where: short stacking energy: -189.282 Base-Backbone interact. energy: -0.589 local terms energy: -208.881995 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -54.879 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -681.751160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.751160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.336628 (E_RNA) where: Base-Base interactions energy: -474.336 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.545 local terms energy: -207.456206 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -58.060 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -668.792917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.792917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.243492 (E_RNA) where: Base-Base interactions energy: -464.856 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.978 local terms energy: -203.409489 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -56.777 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -617.050678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.050678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.181459 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -160.951 Base-Backbone interact. energy: 0.297 local terms energy: -189.116754 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 1.131 (S_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: 286 Temperature: 1.150000 Total energy: -618.717750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.717750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.222517 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -161.556 Base-Backbone interact. energy: -1.903 local terms energy: -182.732376 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -41.495 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -580.358852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.276461 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -158.555 Base-Backbone interact. energy: 1.239 local terms energy: -169.552031 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -42.584 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -577.060208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.853082 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.962 local terms energy: -168.757621 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -46.130 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -572.142836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.142836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862664 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -135.089 Base-Backbone interact. energy: -1.958 local terms energy: -177.524515 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -47.045 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -518.409088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.409088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.742975 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.186 local terms energy: -154.454744 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -27.970 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: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -720.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.325727 (E_RNA) where: Base-Base interactions energy: -500.951 where: short stacking energy: -189.177 Base-Backbone interact. energy: -0.571 local terms energy: -219.803629 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -52.206 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -673.766525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.766525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.796662 (E_RNA) where: Base-Base interactions energy: -469.145 where: short stacking energy: -189.267 Base-Backbone interact. energy: -1.531 local terms energy: -204.120197 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -55.243 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: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -701.180605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.180605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.712778 (E_RNA) where: Base-Base interactions energy: -490.663 where: short stacking energy: -181.646 Base-Backbone interact. energy: -1.763 local terms energy: -210.286361 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 1.532 (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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -651.253656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.253656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.766778 (E_RNA) where: Base-Base interactions energy: -454.552 where: short stacking energy: -169.761 Base-Backbone interact. energy: -3.036 local terms energy: -194.178863 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -46.783 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -643.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.327530 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.806 local terms energy: -204.021925 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 1.884 (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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -614.797092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.797092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.700928 (E_RNA) where: Base-Base interactions energy: -440.737 where: short stacking energy: -158.643 Base-Backbone interact. energy: 1.422 local terms energy: -176.386709 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -48.981 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: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -589.544777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.046631 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -156.342 Base-Backbone interact. energy: -1.526 local terms energy: -180.814090 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -43.135 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -580.626375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424192 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.222 local terms energy: -182.547351 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -46.531 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -543.399572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.399572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.454976 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.728 local terms energy: -170.359048 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -43.680 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: 287 Temperature: 1.350000 Total energy: -526.820678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.820678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.845257 (E_RNA) where: Base-Base interactions energy: -353.899 where: short stacking energy: -124.740 Base-Backbone interact. energy: -1.114 local terms energy: -173.832877 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -709.681388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.681388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.907157 (E_RNA) where: Base-Base interactions energy: -500.438 where: short stacking energy: -190.059 Base-Backbone interact. energy: 0.512 local terms energy: -209.981463 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -49.823 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -673.407714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.407714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.270815 (E_RNA) where: Base-Base interactions energy: -459.082 where: short stacking energy: -195.057 Base-Backbone interact. energy: -0.760 local terms energy: -214.428404 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -54.998 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -668.478027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.478027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.176889 (E_RNA) where: Base-Base interactions energy: -470.944 where: short stacking energy: -183.451 Base-Backbone interact. energy: 2.956 local terms energy: -201.188850 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -654.985502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.985502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.177975 (E_RNA) where: Base-Base interactions energy: -459.790 where: short stacking energy: -178.513 Base-Backbone interact. energy: 0.857 local terms energy: -197.245218 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -48.729 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -639.346236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.346236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.710176 (E_RNA) where: Base-Base interactions energy: -460.623 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.539 local terms energy: -178.547619 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -38.288 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: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -620.977638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.977638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.003221 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -160.565 Base-Backbone interact. energy: -2.016 local terms energy: -195.025168 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -44.180 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -608.200575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.200575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092229 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.664 local terms energy: -195.157175 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -54.905 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -578.669741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.669741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346420 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -158.331 Base-Backbone interact. energy: 0.572 local terms energy: -159.604551 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 2.677 (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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -562.869961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148980 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -137.876 Base-Backbone interact. energy: 0.953 local terms energy: -181.347876 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -44.484 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -528.196974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.196974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.035982 (E_RNA) where: Base-Base interactions energy: -388.408 where: short stacking energy: -138.627 Base-Backbone interact. energy: -1.405 local terms energy: -139.223244 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.839 (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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -725.391263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.391263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.864558 (E_RNA) where: Base-Base interactions energy: -505.998 where: short stacking energy: -170.450 Base-Backbone interact. energy: 0.848 local terms energy: -221.714301 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 1.473 (S_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: 289 Temperature: 0.950000 Total energy: -686.105373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.105373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.650208 (E_RNA) where: Base-Base interactions energy: -497.621 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.998 local terms energy: -188.030544 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -41.750 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -691.739157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.739157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.225552 (E_RNA) where: Base-Base interactions energy: -479.907 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.393 local terms energy: -211.925099 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -54.600 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -660.623903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.623903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.191330 (E_RNA) where: Base-Base interactions energy: -454.282 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.677 local terms energy: -206.232139 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -47.536 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -616.761981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.761981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.052491 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.623 local terms energy: -184.529662 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -42.075 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: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -594.561477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201589 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.099 local terms energy: -193.052729 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.349 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -609.944828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.310595 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -158.843 Base-Backbone interact. energy: 2.559 local terms energy: -179.661155 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.151 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -571.276027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929079 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -151.153 Base-Backbone interact. energy: -1.412 local terms energy: -176.092525 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 2.653 (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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -566.819473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.485348 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.806 local terms energy: -167.019249 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -40.567 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -563.619329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.619329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432789 (E_RNA) where: Base-Base interactions energy: -392.255 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.814 local terms energy: -172.363148 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -717.777877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.777877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.398476 (E_RNA) where: Base-Base interactions energy: -505.894 where: short stacking energy: -175.185 Base-Backbone interact. energy: -1.164 local terms energy: -211.340829 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -46.691 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: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -689.308563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.308563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.305111 (E_RNA) where: Base-Base interactions energy: -482.849 where: short stacking energy: -181.611 Base-Backbone interact. energy: -0.636 local terms energy: -206.820282 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.473 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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -692.247526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.247526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.944321 (E_RNA) where: Base-Base interactions energy: -476.957 where: short stacking energy: -192.860 Base-Backbone interact. energy: -0.499 local terms energy: -215.488534 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -59.137 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -655.849811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.849811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.462197 (E_RNA) where: Base-Base interactions energy: -469.569 where: short stacking energy: -175.066 Base-Backbone interact. energy: -1.327 local terms energy: -185.566385 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -46.256 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: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -616.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.916024 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.659 local terms energy: -189.601949 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.661 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -636.785148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.785148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.523373 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.747 local terms energy: -198.751053 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -57.442 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -600.920485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507283 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -166.770 Base-Backbone interact. energy: 3.931 local terms energy: -187.035986 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -573.694457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206293 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -141.233 Base-Backbone interact. energy: 1.929 local terms energy: -173.393191 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 1.512 (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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -577.607863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170483 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.712 local terms energy: -176.544684 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -38.598 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -542.310064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.310064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.164305 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -140.352 Base-Backbone interact. energy: -1.361 local terms energy: -152.800780 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -721.746546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.746546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.291599 (E_RNA) where: Base-Base interactions energy: -500.738 where: short stacking energy: -179.913 Base-Backbone interact. energy: 0.072 local terms energy: -221.626007 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -53.523 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: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -705.980396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.980396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.362761 (E_RNA) where: Base-Base interactions energy: -485.142 where: short stacking energy: -192.555 Base-Backbone interact. energy: -2.265 local terms energy: -218.956532 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 0.382 (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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -682.417616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.417616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.740044 (E_RNA) where: Base-Base interactions energy: -470.574 where: short stacking energy: -173.663 Base-Backbone interact. energy: -1.008 local terms energy: -211.158413 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -52.217 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -646.890414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.890414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.903280 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.184 local terms energy: -208.220454 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -629.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.390082 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.724 local terms energy: -198.767995 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -42.012 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: 291 Temperature: 1.150000 Total energy: -598.819588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409846 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -157.556 Base-Backbone interact. energy: -2.163 local terms energy: -177.792398 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.590 (S_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: 291 Temperature: 1.200000 Total energy: -608.780805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.780805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.529996 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.827 local terms energy: -185.824877 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -45.493 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -597.134848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471228 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.135 local terms energy: -189.458504 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -39.834 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -552.455557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745153 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.003 local terms energy: -157.013396 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -35.443 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: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -556.510180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813472 (E_RNA) where: Base-Base interactions energy: -381.441 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.363 local terms energy: -175.010112 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -37.691 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: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -720.832071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.832071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.744775 (E_RNA) where: Base-Base interactions energy: -526.149 where: short stacking energy: -183.246 Base-Backbone interact. energy: -0.650 local terms energy: -195.945276 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -51.038 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -706.050397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.050397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.013336 (E_RNA) where: Base-Base interactions energy: -491.801 where: short stacking energy: -192.873 Base-Backbone interact. energy: -1.939 local terms energy: -213.273662 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -59.200 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -667.257012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.257012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.444544 (E_RNA) where: Base-Base interactions energy: -467.375 where: short stacking energy: -178.555 Base-Backbone interact. energy: 0.460 local terms energy: -201.529939 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -49.357 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -665.830511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.830511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.114699 (E_RNA) where: Base-Base interactions energy: -463.198 where: short stacking energy: -178.653 Base-Backbone interact. energy: -0.551 local terms energy: -202.365687 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -51.782 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -642.616327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.616327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.561791 (E_RNA) where: Base-Base interactions energy: -446.070 where: short stacking energy: -171.478 Base-Backbone interact. energy: 1.533 local terms energy: -199.024967 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -47.690 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -589.660972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.112324 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -154.029 Base-Backbone interact. energy: -1.273 local terms energy: -173.885462 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -42.784 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: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -597.236278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903875 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -148.239 Base-Backbone interact. energy: -1.536 local terms energy: -192.173487 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -46.450 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -591.541085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.541085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305445 (E_RNA) where: Base-Base interactions energy: -408.478 where: short stacking energy: -143.399 Base-Backbone interact. energy: 1.699 local terms energy: -185.526576 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -43.253 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -552.445846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.445846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994301 (E_RNA) where: Base-Base interactions energy: -372.534 where: short stacking energy: -131.058 Base-Backbone interact. energy: 1.450 local terms energy: -182.910308 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 1.548 (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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -518.573326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.573326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.573651 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -127.600 Base-Backbone interact. energy: 0.370 local terms energy: -143.154128 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -707.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.954302 (E_RNA) where: Base-Base interactions energy: -492.569 where: short stacking energy: -180.972 Base-Backbone interact. energy: -0.209 local terms energy: -215.175600 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -48.558 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -700.810167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.810167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.503426 (E_RNA) where: Base-Base interactions energy: -485.784 where: short stacking energy: -184.028 Base-Backbone interact. energy: -0.572 local terms energy: -215.147288 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -55.035 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -663.727941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.727941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.831891 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -156.245 Base-Backbone interact. energy: -1.721 local terms energy: -214.557611 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -46.953 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: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -651.852411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.852411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.281092 (E_RNA) where: Base-Base interactions energy: -455.569 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.640 local terms energy: -196.072354 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -51.196 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -644.707457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.707457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.265589 (E_RNA) where: Base-Base interactions energy: -452.433 where: short stacking energy: -165.432 Base-Backbone interact. energy: -1.556 local terms energy: -192.276514 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -599.078666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.078666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658443 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -161.356 Base-Backbone interact. energy: -1.793 local terms energy: -199.677316 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -53.703 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -596.538698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257875 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -159.878 Base-Backbone interact. energy: -1.540 local terms energy: -181.056922 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -49.679 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -587.398080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.771644 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -153.460 Base-Backbone interact. energy: -1.615 local terms energy: -160.750189 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -44.111 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -526.479495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.479495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109986 (E_RNA) where: Base-Base interactions energy: -352.081 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.678 local terms energy: -175.351123 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -33.914 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -547.271430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.470109 (E_RNA) where: Base-Base interactions energy: -388.957 where: short stacking energy: -135.268 Base-Backbone interact. energy: -1.295 local terms energy: -157.218660 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -716.465673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.465673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.801099 (E_RNA) where: Base-Base interactions energy: -500.705 where: short stacking energy: -198.933 Base-Backbone interact. energy: 1.395 local terms energy: -217.490530 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -54.400 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -696.749485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.749485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.792415 (E_RNA) where: Base-Base interactions energy: -485.211 where: short stacking energy: -186.186 Base-Backbone interact. energy: -1.423 local terms energy: -211.158480 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -56.592 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -687.080677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.080677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.508519 (E_RNA) where: Base-Base interactions energy: -481.262 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.380 local terms energy: -205.867139 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -53.476 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -660.365959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.365959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.716891 (E_RNA) where: Base-Base interactions energy: -448.706 where: short stacking energy: -162.949 Base-Backbone interact. energy: 0.309 local terms energy: -213.320112 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -48.475 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: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -657.529835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.529835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.027230 (E_RNA) where: Base-Base interactions energy: -466.072 where: short stacking energy: -152.451 Base-Backbone interact. energy: 0.876 local terms energy: -192.831475 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -46.629 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -621.117439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.117439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.784237 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -168.723 Base-Backbone interact. energy: 1.379 local terms energy: -192.470905 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -57.017 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -583.814703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973349 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.483 local terms energy: -174.346745 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.159 (S_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: 294 Temperature: 1.250000 Total energy: -587.658011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291078 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -150.119 Base-Backbone interact. energy: 0.666 local terms energy: -182.315802 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -41.205 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: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -562.359088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427230 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.346 local terms energy: -163.700124 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -42.139 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -511.825848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.825848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.933444 (E_RNA) where: Base-Base interactions energy: -352.752 where: short stacking energy: -126.921 Base-Backbone interact. energy: -3.099 local terms energy: -159.082987 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -36.269 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -733.401801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.401801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.853300 (E_RNA) where: Base-Base interactions energy: -509.238 where: short stacking energy: -197.235 Base-Backbone interact. energy: -1.386 local terms energy: -223.229285 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -63.141 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -687.406634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.406634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.008348 (E_RNA) where: Base-Base interactions energy: -473.135 where: short stacking energy: -178.549 Base-Backbone interact. energy: -0.719 local terms energy: -214.154245 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.057 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -683.504501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.504501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.598489 (E_RNA) where: Base-Base interactions energy: -481.076 where: short stacking energy: -190.111 Base-Backbone interact. energy: -0.774 local terms energy: -202.748115 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -51.749 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -668.535555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.535555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.689476 (E_RNA) where: Base-Base interactions energy: -478.266 where: short stacking energy: -180.131 Base-Backbone interact. energy: -0.956 local terms energy: -189.467206 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.154 (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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -637.445388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.445388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.851899 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -172.090 Base-Backbone interact. energy: -2.621 local terms energy: -196.287277 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -46.897 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -647.736022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.736022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.091080 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -185.443 Base-Backbone interact. energy: -0.558 local terms energy: -202.198873 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -58.072 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -610.717251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.717251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.549640 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -149.922 Base-Backbone interact. energy: -3.011 local terms energy: -181.908939 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -48.623 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -577.396572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.432945 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -156.619 Base-Backbone interact. energy: 0.484 local terms energy: -173.746609 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -43.199 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -541.911518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.911518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.377628 (E_RNA) where: Base-Base interactions energy: -370.586 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.768 local terms energy: -172.023799 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -36.588 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -524.501661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.501661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.864231 (E_RNA) where: Base-Base interactions energy: -352.864 where: short stacking energy: -118.885 Base-Backbone interact. energy: -2.417 local terms energy: -170.583348 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -33.273 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -722.684268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.684268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.413484 (E_RNA) where: Base-Base interactions energy: -502.681 where: short stacking energy: -189.460 Base-Backbone interact. energy: 2.026 local terms energy: -222.758694 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -59.123 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: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -695.190220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.190220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.724013 (E_RNA) where: Base-Base interactions energy: -489.728 where: short stacking energy: -180.103 Base-Backbone interact. energy: 0.127 local terms energy: -206.122242 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -49.161 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -689.518835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.518835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.062015 (E_RNA) where: Base-Base interactions energy: -479.874 where: short stacking energy: -195.182 Base-Backbone interact. energy: 1.215 local terms energy: -211.402950 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -55.728 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -666.728110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.728110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.108115 (E_RNA) where: Base-Base interactions energy: -460.697 where: short stacking energy: -175.892 Base-Backbone interact. energy: -1.051 local terms energy: -206.360104 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -54.377 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: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -635.949267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.949267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.273036 (E_RNA) where: Base-Base interactions energy: -447.383 where: short stacking energy: -154.138 Base-Backbone interact. energy: -1.172 local terms energy: -187.718216 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -46.940 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: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -603.356041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064488 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -149.787 Base-Backbone interact. energy: -1.485 local terms energy: -197.914489 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.708 (S_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: 296 Temperature: 1.200000 Total energy: -594.488248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317449 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -156.139 Base-Backbone interact. energy: -1.491 local terms energy: -182.962566 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.829 (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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -580.147788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.859916 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -159.417 Base-Backbone interact. energy: -2.212 local terms energy: -175.497959 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -45.300 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -554.408888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.408888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845275 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -141.188 Base-Backbone interact. energy: -1.509 local terms energy: -163.852919 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -40.074 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -527.750718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.750718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.934282 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -126.938 Base-Backbone interact. energy: 6.194 local terms energy: -160.418868 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -31.650 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -721.395214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.395214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.494434 (E_RNA) where: Base-Base interactions energy: -508.284 where: short stacking energy: -183.691 Base-Backbone interact. energy: 0.123 local terms energy: -214.332705 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -59.916 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -692.238184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.238184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.493623 (E_RNA) where: Base-Base interactions energy: -486.222 where: short stacking energy: -180.361 Base-Backbone interact. energy: 0.553 local terms energy: -206.824552 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -52.921 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -697.091628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.091628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.232815 (E_RNA) where: Base-Base interactions energy: -500.685 where: short stacking energy: -189.441 Base-Backbone interact. energy: 1.190 local terms energy: -197.737181 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -659.459705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.459705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.110515 (E_RNA) where: Base-Base interactions energy: -459.038 where: short stacking energy: -182.560 Base-Backbone interact. energy: -0.560 local terms energy: -200.511854 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -49.427 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -664.336557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.336557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.200003 (E_RNA) where: Base-Base interactions energy: -476.494 where: short stacking energy: -176.561 Base-Backbone interact. energy: -0.129 local terms energy: -188.576821 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -53.741 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -637.541507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.541507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.914002 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -168.808 Base-Backbone interact. energy: -2.810 local terms energy: -192.058627 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -48.092 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -600.385137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075012 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.588 local terms energy: -201.038169 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -51.952 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -588.356224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629064 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -157.925 Base-Backbone interact. energy: -1.274 local terms energy: -176.785957 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -557.788417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563599 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -145.237 Base-Backbone interact. energy: -1.239 local terms energy: -166.595518 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -37.371 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -534.569323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.569323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.598994 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -139.372 Base-Backbone interact. energy: -1.037 local terms energy: -167.085917 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -36.755 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -714.152544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.152544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.696744 (E_RNA) where: Base-Base interactions energy: -495.057 where: short stacking energy: -192.991 Base-Backbone interact. energy: -1.311 local terms energy: -218.329298 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -54.553 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -704.232870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.232870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.566655 (E_RNA) where: Base-Base interactions energy: -487.393 where: short stacking energy: -188.021 Base-Backbone interact. energy: -0.335 local terms energy: -216.838599 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -57.879 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -667.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.818703 (E_RNA) where: Base-Base interactions energy: -465.571 where: short stacking energy: -176.340 Base-Backbone interact. energy: 2.611 local terms energy: -204.858983 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -684.978971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.978971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.000391 (E_RNA) where: Base-Base interactions energy: -484.373 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.456 local terms energy: -201.171165 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.662 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -625.307672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.307672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.993627 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.356 local terms energy: -204.803030 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -47.304 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -614.224016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.224016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711608 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -150.096 Base-Backbone interact. energy: 2.082 local terms energy: -197.015564 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.488 (S_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: 298 Temperature: 1.200000 Total energy: -607.631004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.631004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068553 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.657 local terms energy: -193.578585 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -50.333 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -550.990970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.990970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.997795 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.160 local terms energy: -181.115651 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -47.690 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: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -561.291351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032658 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -142.921 Base-Backbone interact. energy: 0.510 local terms energy: -140.576788 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -34.863 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -538.925633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252134 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -142.597 Base-Backbone interact. energy: 2.543 local terms energy: -164.343576 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -716.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.260686 (E_RNA) where: Base-Base interactions energy: -490.934 where: short stacking energy: -190.647 Base-Backbone interact. energy: -2.131 local terms energy: -224.195799 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -54.688 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -690.234365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.234365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.571581 (E_RNA) where: Base-Base interactions energy: -480.183 where: short stacking energy: -190.755 Base-Backbone interact. energy: -0.007 local terms energy: -210.381733 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -60.014 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: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -693.939487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.939487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.898872 (E_RNA) where: Base-Base interactions energy: -483.302 where: short stacking energy: -185.522 Base-Backbone interact. energy: -0.072 local terms energy: -211.524941 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -666.610641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.610641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.988743 (E_RNA) where: Base-Base interactions energy: -483.996 where: short stacking energy: -164.141 Base-Backbone interact. energy: 0.254 local terms energy: -183.246680 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -46.414 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -612.199368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.471280 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.903 local terms energy: -192.527164 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -47.315 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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -598.590470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.590470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638130 (E_RNA) where: Base-Base interactions energy: -404.000 where: short stacking energy: -144.642 Base-Backbone interact. energy: -1.126 local terms energy: -194.512147 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -35.267 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -602.878896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.878896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.296667 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.600 local terms energy: -174.644235 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. 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: -561.952938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.952938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655316 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -163.325 Base-Backbone interact. energy: 0.417 local terms energy: -162.064027 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.472 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -522.031841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.031841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159573 (E_RNA) where: Base-Base interactions energy: -351.825 where: short stacking energy: -128.620 Base-Backbone interact. energy: 0.039 local terms energy: -171.373515 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -40.714 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -520.537456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.537456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.155260 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.486 local terms energy: -149.017044 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -29.995 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -731.185755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.185755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.936032 (E_RNA) where: Base-Base interactions energy: -506.781 where: short stacking energy: -202.986 Base-Backbone interact. energy: -1.058 local terms energy: -224.097388 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -60.399 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -699.539510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.539510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.098617 (E_RNA) where: Base-Base interactions energy: -491.217 where: short stacking energy: -181.272 Base-Backbone interact. energy: -2.579 local terms energy: -206.301689 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -53.076 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: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -688.710717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.710717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.024605 (E_RNA) where: Base-Base interactions energy: -474.694 where: short stacking energy: -175.756 Base-Backbone interact. energy: -2.684 local terms energy: -213.646690 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -57.987 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: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -679.153181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.153181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.460009 (E_RNA) where: Base-Base interactions energy: -471.401 where: short stacking energy: -169.742 Base-Backbone interact. energy: 0.091 local terms energy: -208.149894 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.214 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -627.019918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.019918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.663394 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.934 local terms energy: -192.267455 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -44.823 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -614.181651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.181651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463074 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -158.716 Base-Backbone interact. energy: 0.140 local terms energy: -198.789961 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. 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: -596.600527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.600527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.410949 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -158.451 Base-Backbone interact. energy: 5.320 local terms energy: -179.620046 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.395 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -593.647381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826506 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -150.792 Base-Backbone interact. energy: -1.300 local terms energy: -176.224448 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -45.967 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -547.804976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.804976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.206469 (E_RNA) where: Base-Base interactions energy: -375.908 where: short stacking energy: -125.902 Base-Backbone interact. energy: -1.062 local terms energy: -171.236427 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -34.884 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -513.380488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.380488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.794663 (E_RNA) where: Base-Base interactions energy: -352.429 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.481 local terms energy: -161.885144 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.463 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -732.767781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.767781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.311455 (E_RNA) where: Base-Base interactions energy: -512.011 where: short stacking energy: -190.776 Base-Backbone interact. energy: -0.807 local terms energy: -220.493905 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -59.828 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: 301 Temperature: 0.950000 Total energy: -698.656458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.656458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.458163 (E_RNA) where: Base-Base interactions energy: -492.450 where: short stacking energy: -188.431 Base-Backbone interact. energy: -2.074 local terms energy: -204.933812 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.649 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -685.335968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.335968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.753270 (E_RNA) where: Base-Base interactions energy: -472.208 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.263 local terms energy: -213.281405 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -48.081 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -650.666720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.666720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.609234 (E_RNA) where: Base-Base interactions energy: -456.765 where: short stacking energy: -173.171 Base-Backbone interact. energy: -1.266 local terms energy: -193.578339 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -45.928 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: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -638.392943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.392943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.234666 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.775 local terms energy: -206.843027 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -48.547 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -596.722625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829875 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.239 local terms energy: -185.587932 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -46.280 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -573.554941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450137 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -145.594 Base-Backbone interact. energy: 0.720 local terms energy: -184.306983 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -44.887 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -590.556203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394858 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -163.734 Base-Backbone interact. energy: -1.778 local terms energy: -170.613845 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.839 (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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -528.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.148312 (E_RNA) where: Base-Base interactions energy: -359.909 where: short stacking energy: -132.574 Base-Backbone interact. energy: 1.034 local terms energy: -171.273378 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -32.662 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -499.451199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.451199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.072547 (E_RNA) where: Base-Base interactions energy: -347.594 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.017 local terms energy: -153.461740 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 1.621 (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: 302 Temperature: 0.900000 Total energy: -736.237126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.237126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.804210 (E_RNA) where: Base-Base interactions energy: -516.574 where: short stacking energy: -196.329 Base-Backbone interact. energy: -0.876 local terms energy: -219.354078 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -58.476 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -705.591820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.591820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.773617 (E_RNA) where: Base-Base interactions energy: -489.488 where: short stacking energy: -178.025 Base-Backbone interact. energy: -0.419 local terms energy: -216.867394 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -59.667 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: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -692.124830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.124830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.825304 (E_RNA) where: Base-Base interactions energy: -485.888 where: short stacking energy: -186.278 Base-Backbone interact. energy: 4.454 local terms energy: -211.391191 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. 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: -665.073305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.073305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.636289 (E_RNA) where: Base-Base interactions energy: -450.674 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.033 local terms energy: -214.929809 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -46.890 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -638.499970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.499970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.731053 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.716 local terms energy: -196.247109 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -45.397 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -592.207656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779386 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.387 local terms energy: -177.900754 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -39.018 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -586.416341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.416341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912861 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -152.368 Base-Backbone interact. energy: 2.723 local terms energy: -184.616493 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -38.034 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -561.093232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.093232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113262 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.468 local terms energy: -174.816746 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -41.797 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -531.044506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.044506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.178773 (E_RNA) where: Base-Base interactions energy: -367.818 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.474 local terms energy: -164.886241 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -34.750 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: 302 Temperature: 1.350000 Total energy: -537.817755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.892351 (E_RNA) where: Base-Base interactions energy: -367.782 where: short stacking energy: -141.464 Base-Backbone interact. energy: 0.039 local terms energy: -172.149127 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -712.815364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.815364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.265303 (E_RNA) where: Base-Base interactions energy: -502.817 where: short stacking energy: -197.619 Base-Backbone interact. energy: 0.168 local terms energy: -210.616259 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -60.351 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -697.087185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.391543 (E_RNA) where: Base-Base interactions energy: -487.623 where: short stacking energy: -162.964 Base-Backbone interact. energy: 1.606 local terms energy: -211.374223 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -53.598 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -700.859242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.859242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.041127 (E_RNA) where: Base-Base interactions energy: -489.909 where: short stacking energy: -178.753 Base-Backbone interact. energy: -0.052 local terms energy: -211.081076 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -679.092998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.092998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.900467 (E_RNA) where: Base-Base interactions energy: -480.286 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.430 local terms energy: -199.185166 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -54.048 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -651.324985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.324985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.960341 (E_RNA) where: Base-Base interactions energy: -461.617 where: short stacking energy: -178.592 Base-Backbone interact. energy: -2.147 local terms energy: -188.195763 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.569 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: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -579.200572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967233 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -138.842 Base-Backbone interact. energy: -0.368 local terms energy: -183.651595 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -35.204 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -562.583347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124673 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.422 local terms energy: -156.085990 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -41.067 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -573.902844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265529 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -146.388 Base-Backbone interact. energy: -1.300 local terms energy: -179.250544 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 4.363 (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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -541.425668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.198231 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -139.214 Base-Backbone interact. energy: -1.025 local terms energy: -173.534597 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -38.235 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -551.956573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.401028 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -140.576 Base-Backbone interact. energy: 0.738 local terms energy: -170.794490 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -40.477 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -713.051632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.051632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.106761 (E_RNA) where: Base-Base interactions energy: -494.665 where: short stacking energy: -192.866 Base-Backbone interact. energy: -2.139 local terms energy: -217.302646 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -704.784032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.784032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.798955 (E_RNA) where: Base-Base interactions energy: -496.465 where: short stacking energy: -172.740 Base-Backbone interact. energy: 0.424 local terms energy: -209.758935 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -54.651 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -695.128683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.128683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.533971 (E_RNA) where: Base-Base interactions energy: -483.576 where: short stacking energy: -181.312 Base-Backbone interact. energy: 1.333 local terms energy: -213.291359 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -47.804 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: 304 Temperature: 1.050000 Total energy: -670.345303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.345303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694281 (E_RNA) where: Base-Base interactions energy: -483.146 where: short stacking energy: -192.235 Base-Backbone interact. energy: 0.944 local terms energy: -189.492325 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.258 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -638.479458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.479458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.978902 (E_RNA) where: Base-Base interactions energy: -448.029 where: short stacking energy: -177.479 Base-Backbone interact. energy: -0.779 local terms energy: -191.170470 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -50.498 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -566.249342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111124 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -161.566 Base-Backbone interact. energy: 0.218 local terms energy: -169.890780 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -37.000 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -601.072063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.072063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607955 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -138.948 Base-Backbone interact. energy: -1.713 local terms energy: -180.678899 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.305 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -556.525031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.525031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.202704 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -139.500 Base-Backbone interact. energy: 0.170 local terms energy: -170.283044 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -41.144 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -569.581237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.581237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392389 (E_RNA) where: Base-Base interactions energy: -387.276 where: short stacking energy: -140.424 Base-Backbone interact. energy: 0.329 local terms energy: -183.445546 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -42.317 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -523.680944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.680944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108323 (E_RNA) where: Base-Base interactions energy: -369.523 where: short stacking energy: -136.538 Base-Backbone interact. energy: -1.765 local terms energy: -154.820624 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -706.774525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.774525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.854684 (E_RNA) where: Base-Base interactions energy: -482.716 where: short stacking energy: -188.173 Base-Backbone interact. energy: 2.457 local terms energy: -227.594923 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -58.110 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: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -693.306649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.306649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.583737 (E_RNA) where: Base-Base interactions energy: -484.526 where: short stacking energy: -190.429 Base-Backbone interact. energy: -0.493 local terms energy: -208.564190 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -55.673 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: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -680.482249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.482249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.403482 (E_RNA) where: Base-Base interactions energy: -478.004 where: short stacking energy: -185.915 Base-Backbone interact. energy: -0.831 local terms energy: -202.568555 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -53.087 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: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -659.704211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.704211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.741861 (E_RNA) where: Base-Base interactions energy: -448.101 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.983 local terms energy: -211.658161 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -55.192 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -648.889511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.889511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.886458 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -167.356 Base-Backbone interact. energy: 0.067 local terms energy: -200.538176 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -50.389 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -621.105500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.961248 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.520 local terms energy: -187.172719 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -46.990 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -572.623484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118274 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -160.357 Base-Backbone interact. energy: 1.148 local terms energy: -162.164884 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -35.413 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -599.048337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191862 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -146.972 Base-Backbone interact. energy: -1.066 local terms energy: -190.939539 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -45.067 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -551.262672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699019 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -145.507 Base-Backbone interact. energy: -0.503 local terms energy: -168.750264 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -41.282 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: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -537.141114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.141114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298421 (E_RNA) where: Base-Base interactions energy: -353.710 where: short stacking energy: -134.616 Base-Backbone interact. energy: -0.734 local terms energy: -183.854232 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -38.093 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -689.862129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.467756 (E_RNA) where: Base-Base interactions energy: -473.703 where: short stacking energy: -183.117 Base-Backbone interact. energy: -3.027 local terms energy: -213.738493 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -48.033 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -701.519284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.829039 (E_RNA) where: Base-Base interactions energy: -484.578 where: short stacking energy: -181.759 Base-Backbone interact. energy: 1.547 local terms energy: -218.797851 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -53.460 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: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -686.944257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.944257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.464940 (E_RNA) where: Base-Base interactions energy: -486.975 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.037 local terms energy: -201.453173 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -47.841 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -663.103256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.103256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.016087 (E_RNA) where: Base-Base interactions energy: -469.451 where: short stacking energy: -176.909 Base-Backbone interact. energy: -1.290 local terms energy: -193.275126 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -44.933 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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -619.542734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.542734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.358459 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -150.358 Base-Backbone interact. energy: 2.697 local terms energy: -184.270383 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -45.636 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: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -601.352030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.352030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769020 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -149.545 Base-Backbone interact. energy: 1.085 local terms energy: -191.064711 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -36.457 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -601.312187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840347 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -161.213 Base-Backbone interact. energy: 1.551 local terms energy: -193.391083 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -43.307 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -579.165409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459614 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.357 local terms energy: -169.885991 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -561.513664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.513664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678838 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.268 local terms energy: -184.756101 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. 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: -504.804951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.804951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.745186 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -129.548 Base-Backbone interact. energy: -2.147 local terms energy: -144.305381 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -32.988 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -699.509076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.509076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.079357 (E_RNA) where: Base-Base interactions energy: -484.515 where: short stacking energy: -180.234 Base-Backbone interact. energy: -0.899 local terms energy: -214.665454 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -51.726 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -699.989757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.989757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.108081 (E_RNA) where: Base-Base interactions energy: -502.804 where: short stacking energy: -193.621 Base-Backbone interact. energy: -0.575 local terms energy: -197.728996 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -51.443 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -688.732355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.732355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.634733 (E_RNA) where: Base-Base interactions energy: -475.332 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.412 local terms energy: -213.890247 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -655.729710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.729710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.464449 (E_RNA) where: Base-Base interactions energy: -456.727 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.516 local terms energy: -199.221536 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -651.370305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.370305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.988684 (E_RNA) where: Base-Base interactions energy: -453.223 where: short stacking energy: -174.632 Base-Backbone interact. energy: 0.455 local terms energy: -199.219843 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -48.130 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: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -626.866270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.866270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.076595 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.316 local terms energy: -190.296053 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -590.301607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.022688 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -150.572 Base-Backbone interact. energy: 0.162 local terms energy: -178.771490 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -41.088 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: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -585.781798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285429 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.827 local terms energy: -169.665334 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -39.796 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -556.503657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.064303 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -156.115 Base-Backbone interact. energy: -1.046 local terms energy: -160.036054 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -36.091 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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -522.047645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.540781 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -133.513 Base-Backbone interact. energy: 1.358 local terms energy: -152.006572 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -40.458 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -708.413122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.413122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.931607 (E_RNA) where: Base-Base interactions energy: -500.946 where: short stacking energy: -183.109 Base-Backbone interact. energy: 0.401 local terms energy: -208.386750 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -53.004 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -695.552918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.552918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.421450 (E_RNA) where: Base-Base interactions energy: -485.888 where: short stacking energy: -189.956 Base-Backbone interact. energy: -0.623 local terms energy: -209.909972 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -55.772 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -664.489533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.489533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.804154 (E_RNA) where: Base-Base interactions energy: -467.275 where: short stacking energy: -177.207 Base-Backbone interact. energy: -2.503 local terms energy: -195.025363 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.946 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -652.304876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.304876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.902976 (E_RNA) where: Base-Base interactions energy: -446.235 where: short stacking energy: -180.358 Base-Backbone interact. energy: -0.801 local terms energy: -206.866634 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -52.271 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -632.652318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.652318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.179431 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -175.728 Base-Backbone interact. energy: -0.692 local terms energy: -197.189292 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -50.344 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -607.081119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.138403 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -150.532 Base-Backbone interact. energy: -1.981 local terms energy: -187.110826 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -48.252 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -575.238469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165535 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -153.840 Base-Backbone interact. energy: -2.033 local terms energy: -166.299505 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -578.010766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.726404 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.590 local terms energy: -192.974926 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -43.225 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -576.046413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.046413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712268 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.544 local terms energy: -181.391183 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -46.233 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -528.807766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.807766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.166578 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -135.196 Base-Backbone interact. energy: 0.014 local terms energy: -167.305849 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -42.464 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -709.551292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.551292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.184314 (E_RNA) where: Base-Base interactions energy: -501.528 where: short stacking energy: -182.805 Base-Backbone interact. energy: -1.001 local terms energy: -207.655286 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -55.718 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -711.476629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.476629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.038052 (E_RNA) where: Base-Base interactions energy: -506.789 where: short stacking energy: -209.853 Base-Backbone interact. energy: -0.747 local terms energy: -204.502539 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -61.069 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -670.335742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.335742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.637788 (E_RNA) where: Base-Base interactions energy: -458.685 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.151 local terms energy: -211.802050 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -53.239 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -684.950182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.950182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.204451 (E_RNA) where: Base-Base interactions energy: -473.443 where: short stacking energy: -182.987 Base-Backbone interact. energy: -0.833 local terms energy: -210.928285 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -51.121 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: 309 Temperature: 1.100000 Total energy: -632.961815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.961815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.240621 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -162.852 Base-Backbone interact. energy: 0.166 local terms energy: -195.243413 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.279 (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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -593.035076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336449 (E_RNA) where: Base-Base interactions energy: -399.863 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.695 local terms energy: -192.778488 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -49.219 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -608.761488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.761488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723658 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -162.631 Base-Backbone interact. energy: 0.055 local terms energy: -188.301061 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -590.804926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.741886 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -153.924 Base-Backbone interact. energy: -1.206 local terms energy: -184.095314 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. 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: -550.962224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.962224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740153 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -144.792 Base-Backbone interact. energy: 4.268 local terms energy: -163.820058 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -43.170 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -530.548645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.548645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.179580 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -135.810 Base-Backbone interact. energy: -1.064 local terms energy: -154.719970 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -40.987 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -697.532957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.532957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.284488 (E_RNA) where: Base-Base interactions energy: -489.561 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.619 local terms energy: -208.104370 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -50.726 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -697.932582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.932582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.355147 (E_RNA) where: Base-Base interactions energy: -483.575 where: short stacking energy: -185.202 Base-Backbone interact. energy: 3.019 local terms energy: -217.799082 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -56.572 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -687.565524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.565524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.711974 (E_RNA) where: Base-Base interactions energy: -475.399 where: short stacking energy: -171.796 Base-Backbone interact. energy: -1.031 local terms energy: -212.281890 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -56.139 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -667.088284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.088284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.080866 (E_RNA) where: Base-Base interactions energy: -487.354 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.258 local terms energy: -180.468653 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.531 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -640.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.593511 (E_RNA) where: Base-Base interactions energy: -457.201 where: short stacking energy: -169.540 Base-Backbone interact. energy: -1.480 local terms energy: -181.913245 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. 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: -586.801598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.344297 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.012 local terms energy: -176.504677 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -41.295 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -609.491379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.491379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998093 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.901 local terms energy: -176.209124 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -47.323 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -582.506572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177116 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -158.103 Base-Backbone interact. energy: -1.973 local terms energy: -182.673553 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -531.096245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.655929 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.497 local terms energy: -167.246232 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.560 (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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -552.261090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.261090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.974028 (E_RNA) where: Base-Base interactions energy: -398.253 where: short stacking energy: -146.924 Base-Backbone interact. energy: 2.244 local terms energy: -156.964667 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -39.541 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -717.551987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.551987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.396835 (E_RNA) where: Base-Base interactions energy: -489.497 where: short stacking energy: -198.599 Base-Backbone interact. energy: -1.181 local terms energy: -227.719564 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.845 (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: 311 Temperature: 0.950000 Total energy: -723.419104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.419104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.303683 (E_RNA) where: Base-Base interactions energy: -493.928 where: short stacking energy: -184.588 Base-Backbone interact. energy: 1.050 local terms energy: -231.426228 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -54.187 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: 311 Temperature: 1.000000 Total energy: -671.525852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.525852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.214290 (E_RNA) where: Base-Base interactions energy: -462.029 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.625 local terms energy: -209.560074 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -50.540 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: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -656.406224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.406224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.311388 (E_RNA) where: Base-Base interactions energy: -447.507 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.004 local terms energy: -210.800917 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -46.422 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -648.407896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.407896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.035187 (E_RNA) where: Base-Base interactions energy: -454.690 where: short stacking energy: -170.893 Base-Backbone interact. energy: -1.066 local terms energy: -193.279352 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -42.824 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -624.991616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.991616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.426506 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -153.445 Base-Backbone interact. energy: 1.488 local terms energy: -185.135882 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.677 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -553.824292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.824292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200300 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -132.374 Base-Backbone interact. energy: -0.048 local terms energy: -172.485540 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -34.530 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -566.512583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913152 (E_RNA) where: Base-Base interactions energy: -385.208 where: short stacking energy: -138.932 Base-Backbone interact. energy: 0.317 local terms energy: -182.022505 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -42.821 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -563.403014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130345 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -143.885 Base-Backbone interact. energy: -1.620 local terms energy: -164.469062 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -36.749 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -515.992695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308593 (E_RNA) where: Base-Base interactions energy: -352.865 where: short stacking energy: -134.856 Base-Backbone interact. energy: 0.398 local terms energy: -164.841568 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -30.142 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -728.915779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.915779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.609437 (E_RNA) where: Base-Base interactions energy: -501.097 where: short stacking energy: -190.530 Base-Backbone interact. energy: 1.559 local terms energy: -230.071012 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -56.507 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -719.557594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.557594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.313201 (E_RNA) where: Base-Base interactions energy: -509.116 where: short stacking energy: -184.622 Base-Backbone interact. energy: -0.722 local terms energy: -210.475172 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -57.237 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: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -679.463066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.463066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.099891 (E_RNA) where: Base-Base interactions energy: -469.107 where: short stacking energy: -170.217 Base-Backbone interact. energy: -1.474 local terms energy: -209.519075 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -48.603 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -655.561708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.561708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.648574 (E_RNA) where: Base-Base interactions energy: -446.971 where: short stacking energy: -171.556 Base-Backbone interact. energy: 0.405 local terms energy: -210.081901 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -53.863 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -618.114925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.114925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.867377 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.177 local terms energy: -179.774301 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -44.479 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -614.925685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.925685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.486738 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.791 local terms energy: -202.413150 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -45.314 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -595.888457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679030 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -150.338 Base-Backbone interact. energy: -1.451 local terms energy: -165.111599 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -42.094 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -544.771580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143211 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.555 local terms energy: -162.847946 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -35.854 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: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -567.513861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.278532 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.488 local terms energy: -168.588520 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. 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: -501.795382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.795382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.200765 (E_RNA) where: Base-Base interactions energy: -349.597 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.863 local terms energy: -152.741219 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -29.293 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -720.428931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.428931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.794852 (E_RNA) where: Base-Base interactions energy: -502.124 where: short stacking energy: -190.246 Base-Backbone interact. energy: 1.062 local terms energy: -220.732994 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -59.144 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -721.297444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.447098 (E_RNA) where: Base-Base interactions energy: -511.375 where: short stacking energy: -192.735 Base-Backbone interact. energy: -0.115 local terms energy: -209.957092 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -54.679 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: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -673.704618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.704618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.317828 (E_RNA) where: Base-Base interactions energy: -465.041 where: short stacking energy: -182.474 Base-Backbone interact. energy: 1.032 local terms energy: -210.308338 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -50.275 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -651.060663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.060663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.846319 (E_RNA) where: Base-Base interactions energy: -456.441 where: short stacking energy: -182.580 Base-Backbone interact. energy: -1.345 local terms energy: -194.059791 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -51.814 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -653.335885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.335885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.584136 (E_RNA) where: Base-Base interactions energy: -453.345 where: short stacking energy: -164.281 Base-Backbone interact. energy: 3.407 local terms energy: -203.645775 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -49.470 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: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -603.361616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.361616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851407 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.829 local terms energy: -187.731807 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -36.288 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: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -604.646838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955061 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -157.209 Base-Backbone interact. energy: 1.155 local terms energy: -180.384039 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -45.150 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -564.453102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992203 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -145.288 Base-Backbone interact. energy: -1.699 local terms energy: -181.984904 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 1.539 (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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -552.360792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549239 (E_RNA) where: Base-Base interactions energy: -373.547 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.456 local terms energy: -180.545858 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -45.475 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -531.658399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.140547 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -141.638 Base-Backbone interact. energy: 0.613 local terms energy: -154.958676 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -41.636 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -701.589422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.589422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.979973 (E_RNA) where: Base-Base interactions energy: -485.123 where: short stacking energy: -184.913 Base-Backbone interact. energy: -0.185 local terms energy: -216.671732 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -53.322 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: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -698.560107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.560107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.212316 (E_RNA) where: Base-Base interactions energy: -488.923 where: short stacking energy: -183.443 Base-Backbone interact. energy: 0.304 local terms energy: -210.593254 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -48.026 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -674.976276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.976276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.882519 (E_RNA) where: Base-Base interactions energy: -465.643 where: short stacking energy: -177.208 Base-Backbone interact. energy: 1.255 local terms energy: -211.494135 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -51.180 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: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -664.532907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.532907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.869605 (E_RNA) where: Base-Base interactions energy: -473.863 where: short stacking energy: -165.326 Base-Backbone interact. energy: -1.121 local terms energy: -189.885472 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -44.202 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -663.740288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.948732 (E_RNA) where: Base-Base interactions energy: -461.585 where: short stacking energy: -163.885 Base-Backbone interact. energy: 0.535 local terms energy: -202.898695 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -52.409 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: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -606.940724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524198 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.802 local terms energy: -177.696594 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -39.998 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -616.092481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.092481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.991570 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -177.797 Base-Backbone interact. energy: -1.029 local terms energy: -180.747893 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -59.598 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -581.455311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808440 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -143.381 Base-Backbone interact. energy: 0.673 local terms energy: -193.625191 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -42.728 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -564.392528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175915 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.400 local terms energy: -176.375557 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -43.102 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -550.460548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.150103 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.559 local terms energy: -164.296555 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -37.832 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -706.790319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.790319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.954246 (E_RNA) where: Base-Base interactions energy: -479.708 where: short stacking energy: -191.242 Base-Backbone interact. energy: -1.314 local terms energy: -226.931785 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -58.471 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -715.946259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.946259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.153697 (E_RNA) where: Base-Base interactions energy: -505.121 where: short stacking energy: -181.365 Base-Backbone interact. energy: -2.386 local terms energy: -208.647212 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -51.571 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -679.452112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.452112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.372987 (E_RNA) where: Base-Base interactions energy: -475.368 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.326 local terms energy: -204.679170 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -49.245 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -658.767174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.767174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.182611 (E_RNA) where: Base-Base interactions energy: -469.097 where: short stacking energy: -179.137 Base-Backbone interact. energy: -0.525 local terms energy: -189.560992 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -50.267 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -647.189886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.189886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.856463 (E_RNA) where: Base-Base interactions energy: -447.569 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.632 local terms energy: -199.656322 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -50.017 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -626.396267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.396267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.834444 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -170.523 Base-Backbone interact. energy: 2.368 local terms energy: -201.583895 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -57.242 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -591.140443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787589 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.054 local terms energy: -177.731011 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -39.339 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -588.705673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431068 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.809 local terms energy: -176.049724 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -54.561 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -555.551242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.551242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162330 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.239 local terms energy: -173.006077 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -44.845 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -545.021713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.021713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429919 (E_RNA) where: Base-Base interactions energy: -365.650 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.886 local terms energy: -179.894099 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 1.408 (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: 316 Temperature: 0.900000 Total energy: -715.448042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.993491 (E_RNA) where: Base-Base interactions energy: -507.852 where: short stacking energy: -176.815 Base-Backbone interact. energy: -0.706 local terms energy: -207.434867 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -56.229 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -701.758865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.758865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.532114 (E_RNA) where: Base-Base interactions energy: -482.804 where: short stacking energy: -180.938 Base-Backbone interact. energy: -0.981 local terms energy: -218.747400 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -50.805 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: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -689.157152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.157152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.509211 (E_RNA) where: Base-Base interactions energy: -488.751 where: short stacking energy: -183.274 Base-Backbone interact. energy: -1.017 local terms energy: -199.741148 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -53.114 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -670.451789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.451789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.706781 (E_RNA) where: Base-Base interactions energy: -471.340 where: short stacking energy: -174.674 Base-Backbone interact. energy: -1.749 local terms energy: -198.618312 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -52.531 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -637.128893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.128893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.981300 (E_RNA) where: Base-Base interactions energy: -448.965 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.960 local terms energy: -189.055716 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -624.652318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.652318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.131695 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.015 local terms energy: -194.617981 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -54.174 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -596.658984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489135 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -161.586 Base-Backbone interact. energy: -1.257 local terms energy: -175.980623 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -40.917 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: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -576.026285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746460 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -142.095 Base-Backbone interact. energy: 0.321 local terms energy: -187.492312 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -36.191 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -552.956665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.956665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471916 (E_RNA) where: Base-Base interactions energy: -389.430 where: short stacking energy: -144.348 Base-Backbone interact. energy: 1.317 local terms energy: -165.359361 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -41.456 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -530.341249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.341249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173400 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -139.990 Base-Backbone interact. energy: 1.126 local terms energy: -160.102829 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -41.714 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -733.365145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.365145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.202776 (E_RNA) where: Base-Base interactions energy: -512.859 where: short stacking energy: -187.796 Base-Backbone interact. energy: -0.025 local terms energy: -221.318749 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -52.972 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: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -677.523672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.523672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.229557 (E_RNA) where: Base-Base interactions energy: -467.866 where: short stacking energy: -185.610 Base-Backbone interact. energy: -2.864 local terms energy: -207.499905 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 0.706 (S_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: -679.144881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.144881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.034182 (E_RNA) where: Base-Base interactions energy: -460.414 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.738 local terms energy: -218.881756 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -55.408 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -669.702361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.702361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.555799 (E_RNA) where: Base-Base interactions energy: -472.125 where: short stacking energy: -184.171 Base-Backbone interact. energy: -0.902 local terms energy: -197.528552 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -45.437 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: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -636.114154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.114154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.368559 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.379 local terms energy: -204.087247 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 1.254 (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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -608.661324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.661324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.158056 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -164.939 Base-Backbone interact. energy: 0.306 local terms energy: -181.326582 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -43.788 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -592.935041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.935041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486471 (E_RNA) where: Base-Base interactions energy: -416.960 where: short stacking energy: -137.770 Base-Backbone interact. energy: -1.298 local terms energy: -175.228527 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.100 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -596.766677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.766677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219423 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -151.043 Base-Backbone interact. energy: -1.928 local terms energy: -188.425469 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -44.374 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: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -541.815529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651762 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -129.895 Base-Backbone interact. energy: -0.646 local terms energy: -167.034612 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -38.784 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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -520.072721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.072721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560503 (E_RNA) where: Base-Base interactions energy: -375.236 where: short stacking energy: -136.684 Base-Backbone interact. energy: 0.286 local terms energy: -145.610477 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.488 (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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -717.230992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.230992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.876003 (E_RNA) where: Base-Base interactions energy: -502.850 where: short stacking energy: -172.219 Base-Backbone interact. energy: -1.041 local terms energy: -213.985645 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -53.459 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -695.630220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.630220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.564238 (E_RNA) where: Base-Base interactions energy: -489.027 where: short stacking energy: -180.431 Base-Backbone interact. energy: -1.388 local terms energy: -206.149119 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -50.123 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -683.278878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.278878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.955460 (E_RNA) where: Base-Base interactions energy: -463.129 where: short stacking energy: -186.831 Base-Backbone interact. energy: -1.932 local terms energy: -218.894042 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -50.070 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -672.055489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.055489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.493351 (E_RNA) where: Base-Base interactions energy: -457.798 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.087 local terms energy: -214.608790 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -52.947 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: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -639.810511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.810511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.644468 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -174.735 Base-Backbone interact. energy: 2.251 local terms energy: -197.027953 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -611.359565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.396185 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -166.660 Base-Backbone interact. energy: -1.418 local terms energy: -186.612351 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -51.673 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -590.615199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.615199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869553 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -147.691 Base-Backbone interact. energy: -1.247 local terms energy: -187.967981 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 1.254 (S_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: 318 Temperature: 1.250000 Total energy: -560.299755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765206 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -145.039 Base-Backbone interact. energy: -1.256 local terms energy: -156.509003 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -35.276 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -514.249899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.249899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.038638 (E_RNA) where: Base-Base interactions energy: -357.606 where: short stacking energy: -125.238 Base-Backbone interact. energy: -0.936 local terms energy: -157.496733 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -42.427 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -515.872455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.872455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.190343 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.854 local terms energy: -166.286479 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -32.158 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -695.826535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.826535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.873654 (E_RNA) where: Base-Base interactions energy: -477.238 where: short stacking energy: -179.211 Base-Backbone interact. energy: 0.386 local terms energy: -220.021181 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -716.189516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.189516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.504254 (E_RNA) where: Base-Base interactions energy: -512.293 where: short stacking energy: -183.149 Base-Backbone interact. energy: -0.793 local terms energy: -203.417783 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -47.873 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -668.118874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.118874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.879577 (E_RNA) where: Base-Base interactions energy: -466.791 where: short stacking energy: -188.491 Base-Backbone interact. energy: -1.647 local terms energy: -200.442154 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -51.970 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: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -672.021683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.021683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.773913 (E_RNA) where: Base-Base interactions energy: -479.838 where: short stacking energy: -182.033 Base-Backbone interact. energy: -1.364 local terms energy: -191.571675 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -51.033 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -621.010827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.010827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.657004 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -160.981 Base-Backbone interact. energy: -1.061 local terms energy: -185.711738 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -44.747 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -628.937312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.937312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.293059 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -159.230 Base-Backbone interact. energy: -1.140 local terms energy: -207.273826 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -49.098 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: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -604.711060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.307180 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -164.419 Base-Backbone interact. energy: 5.906 local terms energy: -180.162892 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.596 (S_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: 319 Temperature: 1.250000 Total energy: -551.055595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467583 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.971 local terms energy: -166.239029 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.412 (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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -548.929405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605529 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -154.109 Base-Backbone interact. energy: 1.607 local terms energy: -164.275832 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -46.778 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -510.839481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.224764 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.004 local terms energy: -155.449241 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -27.853 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: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -715.222124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.222124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.447525 (E_RNA) where: Base-Base interactions energy: -502.870 where: short stacking energy: -182.142 Base-Backbone interact. energy: 1.445 local terms energy: -214.022973 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -712.920523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.920523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.348750 (E_RNA) where: Base-Base interactions energy: -497.830 where: short stacking energy: -182.739 Base-Backbone interact. energy: 0.210 local terms energy: -215.728311 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -52.834 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -680.170599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.170599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.513107 (E_RNA) where: Base-Base interactions energy: -482.748 where: short stacking energy: -186.012 Base-Backbone interact. energy: 0.955 local terms energy: -199.719951 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 1.343 (S_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: 320 Temperature: 1.050000 Total energy: -660.519085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.519085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.544161 (E_RNA) where: Base-Base interactions energy: -472.477 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.671 local terms energy: -188.395535 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.736 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -639.793919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.793919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.106801 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.391 local terms energy: -197.752032 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -53.386 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -630.311212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.311212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.181533 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -152.879 Base-Backbone interact. energy: -1.164 local terms energy: -204.718550 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.870 (S_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: 320 Temperature: 1.200000 Total energy: -587.094057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620580 (E_RNA) where: Base-Base interactions energy: -405.931 where: short stacking energy: -159.942 Base-Backbone interact. energy: -1.263 local terms energy: -181.427210 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.946 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -546.626435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.626435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214425 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -152.864 Base-Backbone interact. energy: -1.967 local terms energy: -145.481381 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -33.324 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -550.101572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177635 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -143.346 Base-Backbone interact. energy: 0.836 local terms energy: -164.331247 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -39.965 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: 320 Temperature: 1.350000 Total energy: -525.745562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.745562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.849671 (E_RNA) where: Base-Base interactions energy: -390.415 where: short stacking energy: -140.388 Base-Backbone interact. energy: 2.593 local terms energy: -139.027611 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -36.384 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -715.998727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.998727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.548197 (E_RNA) where: Base-Base interactions energy: -508.984 where: short stacking energy: -186.186 Base-Backbone interact. energy: -0.263 local terms energy: -207.300939 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.453 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: 321 Temperature: 0.950000 Total energy: -712.586298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.586298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.091464 (E_RNA) where: Base-Base interactions energy: -491.616 where: short stacking energy: -168.470 Base-Backbone interact. energy: -3.388 local terms energy: -218.087454 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -53.687 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: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -664.999680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.999680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.648073 (E_RNA) where: Base-Base interactions energy: -467.532 where: short stacking energy: -171.519 Base-Backbone interact. energy: -1.105 local terms energy: -197.010760 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -54.686 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -677.714551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.714551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.994133 (E_RNA) where: Base-Base interactions energy: -463.622 where: short stacking energy: -167.739 Base-Backbone interact. energy: 2.407 local terms energy: -217.778990 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -51.927 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -655.169764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.169764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.060808 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.079 local terms energy: -211.336477 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -52.192 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: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -616.483674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.483674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.249881 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -162.150 Base-Backbone interact. energy: -1.089 local terms energy: -172.643411 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.766 (S_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: 321 Temperature: 1.200000 Total energy: -588.744383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160608 (E_RNA) where: Base-Base interactions energy: -413.007 where: short stacking energy: -145.897 Base-Backbone interact. energy: -1.262 local terms energy: -174.891317 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -39.474 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -539.722619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.308226 (E_RNA) where: Base-Base interactions energy: -370.611 where: short stacking energy: -137.063 Base-Backbone interact. energy: 0.844 local terms energy: -171.540500 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 1.586 (S_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: 321 Temperature: 1.300000 Total energy: -548.143988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.143988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.932281 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -146.780 Base-Backbone interact. energy: 2.795 local terms energy: -166.075502 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -41.541 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -506.565864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.565864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.098487 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.962 local terms energy: -156.246426 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 3.533 (S_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: 322 Temperature: 0.900000 Total energy: -709.546103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.546103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.673391 (E_RNA) where: Base-Base interactions energy: -493.585 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.844 local terms energy: -215.244001 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -703.125054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.125054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.960783 (E_RNA) where: Base-Base interactions energy: -495.126 where: short stacking energy: -179.869 Base-Backbone interact. energy: 1.268 local terms energy: -210.102518 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -48.954 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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -668.295300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.295300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.497164 (E_RNA) where: Base-Base interactions energy: -466.819 where: short stacking energy: -187.300 Base-Backbone interact. energy: -0.852 local terms energy: -201.826296 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -54.388 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -663.116029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.116029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.837635 (E_RNA) where: Base-Base interactions energy: -450.933 where: short stacking energy: -184.716 Base-Backbone interact. energy: -1.061 local terms energy: -211.844358 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -634.752052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.752052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.700847 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.937 local terms energy: -199.849675 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 1.949 (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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -622.558565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.558565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.108320 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -160.805 Base-Backbone interact. energy: 3.019 local terms energy: -191.732974 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -39.229 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: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -594.900126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415685 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -146.312 Base-Backbone interact. energy: -2.146 local terms energy: -184.587700 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -545.355143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.355143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.034873 (E_RNA) where: Base-Base interactions energy: -370.116 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.001 local terms energy: -175.917284 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -38.477 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -543.937551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.937551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549809 (E_RNA) where: Base-Base interactions energy: -351.013 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.455 local terms energy: -194.082180 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -43.047 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -537.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886718 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -132.495 Base-Backbone interact. energy: 3.239 local terms energy: -174.839615 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 1.281 (S_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: 323 Temperature: 0.900000 Total energy: -727.358069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.358069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.799733 (E_RNA) where: Base-Base interactions energy: -507.035 where: short stacking energy: -173.722 Base-Backbone interact. energy: -1.579 local terms energy: -219.186259 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -57.136 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: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -698.161919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.161919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.421744 (E_RNA) where: Base-Base interactions energy: -480.742 where: short stacking energy: -176.500 Base-Backbone interact. energy: -1.997 local terms energy: -215.682622 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -51.388 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -683.756398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.756398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.393052 (E_RNA) where: Base-Base interactions energy: -477.715 where: short stacking energy: -177.624 Base-Backbone interact. energy: -0.682 local terms energy: -205.996517 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -51.556 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -654.738301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.738301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.982683 (E_RNA) where: Base-Base interactions energy: -456.216 where: short stacking energy: -171.292 Base-Backbone interact. energy: -1.570 local terms energy: -198.196697 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.255 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -618.503899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.503899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.851589 (E_RNA) where: Base-Base interactions energy: -432.951 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.996 local terms energy: -185.905471 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -617.752735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.752735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.182272 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -168.354 Base-Backbone interact. energy: 0.548 local terms energy: -199.622274 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -55.505 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: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -598.809377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.436219 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -153.974 Base-Backbone interact. energy: 2.063 local terms energy: -167.687780 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -44.976 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: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -552.567864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317001 (E_RNA) where: Base-Base interactions energy: -362.834 where: short stacking energy: -138.680 Base-Backbone interact. energy: -1.221 local terms energy: -189.262687 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -32.904 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -548.014311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.854264 (E_RNA) where: Base-Base interactions energy: -374.809 where: short stacking energy: -137.712 Base-Backbone interact. energy: -0.421 local terms energy: -173.623395 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -41.506 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -532.120634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.120634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.875770 (E_RNA) where: Base-Base interactions energy: -365.214 where: short stacking energy: -139.894 Base-Backbone interact. energy: -1.629 local terms energy: -166.032703 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -40.815 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -715.694337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.378700 (E_RNA) where: Base-Base interactions energy: -521.838 where: short stacking energy: -188.598 Base-Backbone interact. energy: -2.069 local terms energy: -192.471809 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.959 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: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -710.538762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.538762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.334419 (E_RNA) where: Base-Base interactions energy: -504.761 where: short stacking energy: -192.284 Base-Backbone interact. energy: -1.203 local terms energy: -205.370448 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -58.369 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -700.579060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.579060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.150910 (E_RNA) where: Base-Base interactions energy: -477.802 where: short stacking energy: -180.579 Base-Backbone interact. energy: -1.170 local terms energy: -223.179320 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -57.329 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -650.008278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.008278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.880828 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -167.268 Base-Backbone interact. energy: -2.930 local terms energy: -210.719011 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -52.566 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: 324 Temperature: 1.100000 Total energy: -632.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.477347 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.871 local terms energy: -209.186636 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -42.003 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -616.103967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.103967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.872017 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.528 local terms energy: -183.005277 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -48.304 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -592.735443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500179 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -154.390 Base-Backbone interact. energy: 0.746 local terms energy: -183.515103 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -582.995644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834001 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -154.950 Base-Backbone interact. energy: 0.005 local terms energy: -181.574389 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.458 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -543.601853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.840022 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.370 local terms energy: -165.717226 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -47.130 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -516.556744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.764714 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -145.154 Base-Backbone interact. energy: 1.280 local terms energy: -156.750156 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -39.403 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -732.708068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.708068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.549789 (E_RNA) where: Base-Base interactions energy: -519.668 where: short stacking energy: -176.720 Base-Backbone interact. energy: -1.226 local terms energy: -212.655690 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -52.810 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: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -701.885487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.885487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.032447 (E_RNA) where: Base-Base interactions energy: -492.185 where: short stacking energy: -186.312 Base-Backbone interact. energy: -1.226 local terms energy: -208.621104 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -53.454 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: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -695.933252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.933252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.833513 (E_RNA) where: Base-Base interactions energy: -494.107 where: short stacking energy: -200.178 Base-Backbone interact. energy: -0.992 local terms energy: -201.734797 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -55.692 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -662.462768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.462768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.778520 (E_RNA) where: Base-Base interactions energy: -453.175 where: short stacking energy: -173.131 Base-Backbone interact. energy: -1.659 local terms energy: -207.945119 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -47.396 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -659.196836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.196836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.928851 (E_RNA) where: Base-Base interactions energy: -473.040 where: short stacking energy: -167.785 Base-Backbone interact. energy: -1.057 local terms energy: -185.831987 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -53.243 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: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -623.079706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.079706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.819601 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -169.404 Base-Backbone interact. energy: 0.412 local terms energy: -184.298681 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -51.429 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -605.093954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431909 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -158.459 Base-Backbone interact. energy: 2.294 local terms energy: -200.067552 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -43.840 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -608.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.788909 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -152.813 Base-Backbone interact. energy: 0.514 local terms energy: -170.163646 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -543.380438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.033547 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.339 local terms energy: -179.229918 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -43.449 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -495.917914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.917914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.547587 (E_RNA) where: Base-Base interactions energy: -338.556 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.432 local terms energy: -159.559665 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -28.686 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -711.236709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.236709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.348343 (E_RNA) where: Base-Base interactions energy: -498.991 where: short stacking energy: -194.718 Base-Backbone interact. energy: -0.250 local terms energy: -213.107949 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -60.043 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: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -709.734558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.734558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.017746 (E_RNA) where: Base-Base interactions energy: -504.991 where: short stacking energy: -183.759 Base-Backbone interact. energy: -0.263 local terms energy: -206.762944 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -46.687 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -666.171928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.171928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.213798 (E_RNA) where: Base-Base interactions energy: -453.547 where: short stacking energy: -186.272 Base-Backbone interact. energy: -0.318 local terms energy: -213.348041 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -60.956 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -678.425700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.425700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.348853 (E_RNA) where: Base-Base interactions energy: -467.438 where: short stacking energy: -176.728 Base-Backbone interact. energy: -1.481 local terms energy: -210.430460 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -56.912 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -631.710339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.710339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.513890 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -185.752 Base-Backbone interact. energy: -2.674 local terms energy: -200.511119 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 0.804 (S_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: 326 Temperature: 1.150000 Total energy: -630.957430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.957430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.202590 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -166.474 Base-Backbone interact. energy: 1.560 local terms energy: -188.255351 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 1.245 (S_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: 326 Temperature: 1.200000 Total energy: -580.373369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706445 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -153.681 Base-Backbone interact. energy: 1.078 local terms energy: -172.908158 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -42.474 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.969162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611383 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -147.334 Base-Backbone interact. energy: -1.475 local terms energy: -173.745263 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.656 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -552.531126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.531126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152971 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -140.874 Base-Backbone interact. energy: 0.153 local terms energy: -192.241818 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -42.171 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -486.493489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.493489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.122182 (E_RNA) where: Base-Base interactions energy: -340.168 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.775 local terms energy: -147.178570 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -27.692 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -718.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.744473 (E_RNA) where: Base-Base interactions energy: -500.438 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.894 local terms energy: -217.412727 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -56.261 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: 327 Temperature: 0.950000 Total energy: -705.053034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.053034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.678813 (E_RNA) where: Base-Base interactions energy: -493.585 where: short stacking energy: -186.687 Base-Backbone interact. energy: -0.022 local terms energy: -212.071816 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -51.356 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: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -668.339983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.339983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.979098 (E_RNA) where: Base-Base interactions energy: -461.990 where: short stacking energy: -159.636 Base-Backbone interact. energy: -1.794 local terms energy: -205.195160 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -43.570 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: 327 Temperature: 1.050000 Total energy: -651.625334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.625334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.836582 (E_RNA) where: Base-Base interactions energy: -456.067 where: short stacking energy: -179.108 Base-Backbone interact. energy: 0.297 local terms energy: -198.066438 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -616.279944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.279944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.576866 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -159.232 Base-Backbone interact. energy: -2.278 local terms energy: -168.557648 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.297 (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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -606.952423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.428568 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -150.405 Base-Backbone interact. energy: 0.267 local terms energy: -189.906912 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -44.799 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -600.128673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.128673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.699507 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -172.009 Base-Backbone interact. energy: 0.197 local terms energy: -180.125398 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -574.995268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956024 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -160.399 Base-Backbone interact. energy: -1.453 local terms energy: -164.541726 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -545.760418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.760418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.359428 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -140.438 Base-Backbone interact. energy: -0.646 local terms energy: -153.418988 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -38.986 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -517.962578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.934057 (E_RNA) where: Base-Base interactions energy: -372.337 where: short stacking energy: -134.333 Base-Backbone interact. energy: 4.175 local terms energy: -150.772001 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -28.644 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -710.333239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.333239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.143880 (E_RNA) where: Base-Base interactions energy: -493.703 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.494 local terms energy: -216.946614 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -51.625 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -702.004390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.004390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.543670 (E_RNA) where: Base-Base interactions energy: -492.629 where: short stacking energy: -176.067 Base-Backbone interact. energy: 4.535 local terms energy: -214.450216 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -51.463 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -664.589298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.589298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.558980 (E_RNA) where: Base-Base interactions energy: -469.543 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.453 local terms energy: -195.562460 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -659.540740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.540740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.532129 (E_RNA) where: Base-Base interactions energy: -453.222 where: short stacking energy: -184.605 Base-Backbone interact. energy: -0.810 local terms energy: -208.500899 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -614.568085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.568085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.774404 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.891 local terms energy: -189.382603 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -43.939 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -600.341084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.341084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924987 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.250 local terms energy: -178.959228 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -42.469 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -622.599020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.599020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.799277 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -156.311 Base-Backbone interact. energy: -1.434 local terms energy: -183.177221 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.873 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: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -588.553286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695632 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -152.243 Base-Backbone interact. energy: -1.120 local terms energy: -184.149043 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.446 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -574.253202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311667 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.688 local terms energy: -170.609820 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -44.597 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: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -490.919390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.919390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.378696 (E_RNA) where: Base-Base interactions energy: -333.639 where: short stacking energy: -127.480 Base-Backbone interact. energy: 0.333 local terms energy: -161.072837 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -33.290 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -713.161223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.161223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.799543 (E_RNA) where: Base-Base interactions energy: -500.490 where: short stacking energy: -186.039 Base-Backbone interact. energy: 0.978 local terms energy: -214.286717 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -54.743 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -727.033494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.033494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.458771 (E_RNA) where: Base-Base interactions energy: -504.903 where: short stacking energy: -193.174 Base-Backbone interact. energy: 2.942 local terms energy: -225.498189 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. 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: -683.351419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.351419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.579824 (E_RNA) where: Base-Base interactions energy: -491.258 where: short stacking energy: -177.401 Base-Backbone interact. energy: 1.400 local terms energy: -193.721631 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -673.385749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.385749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.877896 (E_RNA) where: Base-Base interactions energy: -460.034 where: short stacking energy: -167.198 Base-Backbone interact. energy: 0.854 local terms energy: -215.697722 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -636.014408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.014408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.267921 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -172.119 Base-Backbone interact. energy: -1.038 local terms energy: -206.420240 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 1.254 (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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -600.400181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029919 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -171.982 Base-Backbone interact. energy: 1.376 local terms energy: -173.743114 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -581.974902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.974902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354497 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -164.901 Base-Backbone interact. energy: 0.214 local terms energy: -179.519018 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -42.476 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -575.590163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817787 (E_RNA) where: Base-Base interactions energy: -397.377 where: short stacking energy: -149.696 Base-Backbone interact. energy: 1.979 local terms energy: -182.419569 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 2.228 (S_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: 329 Temperature: 1.300000 Total energy: -566.342439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.342439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539022 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -149.948 Base-Backbone interact. energy: 0.942 local terms energy: -174.483969 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -542.596895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653775 (E_RNA) where: Base-Base interactions energy: -374.004 where: short stacking energy: -138.470 Base-Backbone interact. energy: -1.131 local terms energy: -169.518742 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 2.057 (S_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: 330 Temperature: 0.900000 Total energy: -727.280106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.280106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.090087 (E_RNA) where: Base-Base interactions energy: -519.514 where: short stacking energy: -182.955 Base-Backbone interact. energy: -0.661 local terms energy: -207.915004 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -53.854 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -710.934465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.934465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.647804 (E_RNA) where: Base-Base interactions energy: -492.142 where: short stacking energy: -195.202 Base-Backbone interact. energy: 0.342 local terms energy: -219.847876 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -54.807 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -691.290796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.290796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.010889 (E_RNA) where: Base-Base interactions energy: -481.486 where: short stacking energy: -183.586 Base-Backbone interact. energy: -1.219 local terms energy: -209.306262 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -49.945 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -653.527528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.527528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.457159 (E_RNA) where: Base-Base interactions energy: -451.137 where: short stacking energy: -179.226 Base-Backbone interact. energy: -2.648 local terms energy: -200.671724 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.384 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: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -628.225699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.225699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.557776 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.254 local terms energy: -198.589818 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -47.893 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -594.115217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005311 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.978 local terms energy: -177.016322 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -37.923 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -578.992909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.524173 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -138.383 Base-Backbone interact. energy: 1.966 local terms energy: -171.909216 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -38.909 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -576.420639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.420639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068548 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -151.280 Base-Backbone interact. energy: -1.195 local terms energy: -173.249890 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -45.631 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: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -547.386416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973462 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -139.148 Base-Backbone interact. energy: 1.503 local terms energy: -172.769615 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.587 (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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -518.360933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.369533 (E_RNA) where: Base-Base interactions energy: -347.374 where: short stacking energy: -132.054 Base-Backbone interact. energy: 0.423 local terms energy: -173.419359 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -33.711 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -702.245940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.245940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.986777 (E_RNA) where: Base-Base interactions energy: -484.214 where: short stacking energy: -181.149 Base-Backbone interact. energy: -0.929 local terms energy: -217.844177 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -56.139 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -708.695638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.695638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.026283 (E_RNA) where: Base-Base interactions energy: -507.331 where: short stacking energy: -186.614 Base-Backbone interact. energy: -0.042 local terms energy: -202.653056 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 1.331 (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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -666.853056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.853056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.142644 (E_RNA) where: Base-Base interactions energy: -473.013 where: short stacking energy: -175.510 Base-Backbone interact. energy: 2.257 local terms energy: -196.385878 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.071 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -671.830231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.830231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.676386 (E_RNA) where: Base-Base interactions energy: -474.743 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.004 local terms energy: -197.929886 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -52.204 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -627.652224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.652224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.206104 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -174.230 Base-Backbone interact. energy: 1.703 local terms energy: -200.165872 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -601.322851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922048 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -163.928 Base-Backbone interact. energy: -1.102 local terms energy: -180.619815 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -43.338 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -604.693169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.693169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433594 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -152.911 Base-Backbone interact. energy: 1.546 local terms energy: -189.806826 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -47.019 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -556.103597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.103597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531289 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -149.052 Base-Backbone interact. energy: 2.478 local terms energy: -169.818233 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -40.645 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -515.900838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.900838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.568670 (E_RNA) where: Base-Base interactions energy: -344.080 where: short stacking energy: -123.092 Base-Backbone interact. energy: -0.381 local terms energy: -172.107194 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -33.686 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -464.101329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.101329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.353596 (E_RNA) where: Base-Base interactions energy: -325.922 where: short stacking energy: -113.989 Base-Backbone interact. energy: -1.794 local terms energy: -137.637704 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -713.083357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.083357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.071176 (E_RNA) where: Base-Base interactions energy: -509.982 where: short stacking energy: -183.415 Base-Backbone interact. energy: 0.514 local terms energy: -204.602643 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -55.079 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -685.526378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.526378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.057515 (E_RNA) where: Base-Base interactions energy: -482.716 where: short stacking energy: -176.745 Base-Backbone interact. energy: -1.359 local terms energy: -201.982839 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -53.562 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -686.792799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.792799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.841524 (E_RNA) where: Base-Base interactions energy: -497.105 where: short stacking energy: -183.750 Base-Backbone interact. energy: 4.869 local terms energy: -195.605133 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -50.067 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -638.378249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.378249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.705588 (E_RNA) where: Base-Base interactions energy: -456.865 where: short stacking energy: -167.617 Base-Backbone interact. energy: 3.404 local terms energy: -186.244448 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -607.167754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.167754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.442156 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -151.761 Base-Backbone interact. energy: 2.385 local terms energy: -187.194895 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -37.641 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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -603.381439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.893055 (E_RNA) where: Base-Base interactions energy: -409.226 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.717 local terms energy: -194.950567 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -568.654078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.009681 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -143.799 Base-Backbone interact. energy: 1.665 local terms energy: -173.963476 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -572.871731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003507 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -160.122 Base-Backbone interact. energy: 0.052 local terms energy: -155.785125 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -41.643 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -555.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990604 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.108 local terms energy: -156.740269 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -41.811 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -456.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.681869 (E_RNA) where: Base-Base interactions energy: -320.762 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.249 local terms energy: -140.670220 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -708.982683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.982683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.916027 (E_RNA) where: Base-Base interactions energy: -498.166 where: short stacking energy: -182.527 Base-Backbone interact. energy: -0.695 local terms energy: -211.054926 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -50.608 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -697.136565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.136565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.349310 (E_RNA) where: Base-Base interactions energy: -488.111 where: short stacking energy: -180.759 Base-Backbone interact. energy: -1.433 local terms energy: -208.805312 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -672.595005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.595005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.716520 (E_RNA) where: Base-Base interactions energy: -470.368 where: short stacking energy: -173.700 Base-Backbone interact. energy: 4.673 local terms energy: -208.021660 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -53.552 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -673.974203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.974203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.000505 (E_RNA) where: Base-Base interactions energy: -481.708 where: short stacking energy: -181.162 Base-Backbone interact. energy: -1.139 local terms energy: -192.152874 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -45.382 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -631.815968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.815968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.749730 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -152.817 Base-Backbone interact. energy: 1.010 local terms energy: -202.179703 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -47.045 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -584.909704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160572 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -162.941 Base-Backbone interact. energy: 0.064 local terms energy: -174.518300 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.251 (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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -615.004588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.004588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.642317 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.657 local terms energy: -185.282358 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -44.074 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: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -544.428788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.428788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350717 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -149.812 Base-Backbone interact. energy: 1.292 local terms energy: -157.587009 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.922 (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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -532.990088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.990088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.458821 (E_RNA) where: Base-Base interactions energy: -372.215 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.092 local terms energy: -162.152008 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -34.716 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -440.524575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.524575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.836105 (E_RNA) where: Base-Base interactions energy: -317.472 where: short stacking energy: -122.770 Base-Backbone interact. energy: 1.635 local terms energy: -127.999329 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -23.969 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -723.774604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.774604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.396178 (E_RNA) where: Base-Base interactions energy: -520.666 where: short stacking energy: -187.220 Base-Backbone interact. energy: -1.577 local terms energy: -202.152487 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -58.341 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -696.758501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.758501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.587417 (E_RNA) where: Base-Base interactions energy: -507.731 where: short stacking energy: -184.836 Base-Backbone interact. energy: 0.837 local terms energy: -190.693283 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.829 (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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -666.091891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.091891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.256975 (E_RNA) where: Base-Base interactions energy: -478.540 where: short stacking energy: -178.328 Base-Backbone interact. energy: 0.444 local terms energy: -189.160913 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -43.522 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -665.020310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.020310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.403975 (E_RNA) where: Base-Base interactions energy: -453.642 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.577 local terms energy: -211.185147 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -65.143 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -651.191593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.191593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.303494 (E_RNA) where: Base-Base interactions energy: -464.729 where: short stacking energy: -184.076 Base-Backbone interact. energy: -0.885 local terms energy: -186.689932 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -52.850 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -617.237534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.237534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.556460 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -155.948 Base-Backbone interact. energy: 1.036 local terms energy: -187.782127 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 1.319 (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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -594.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.228613 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.537 local terms energy: -161.260754 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.545 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -547.731467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.731467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792007 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -137.602 Base-Backbone interact. energy: -1.959 local terms energy: -170.481484 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -36.777 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: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -555.248735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022348 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.388 local terms energy: -169.504931 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -43.048 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -509.112903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.112903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.200458 (E_RNA) where: Base-Base interactions energy: -362.194 where: short stacking energy: -138.365 Base-Backbone interact. energy: -1.001 local terms energy: -147.004730 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 1.088 (S_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: 335 Temperature: 0.900000 Total energy: -738.124018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.124018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.095040 (E_RNA) where: Base-Base interactions energy: -521.827 where: short stacking energy: -190.364 Base-Backbone interact. energy: -1.142 local terms energy: -216.126528 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -50.102 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -711.943378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.943378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.801698 (E_RNA) where: Base-Base interactions energy: -502.462 where: short stacking energy: -189.830 Base-Backbone interact. energy: 1.693 local terms energy: -212.032649 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -54.628 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -672.689500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.689500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.342377 (E_RNA) where: Base-Base interactions energy: -452.214 where: short stacking energy: -175.231 Base-Backbone interact. energy: -1.137 local terms energy: -219.991242 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -53.769 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -671.958246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.958246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.914656 (E_RNA) where: Base-Base interactions energy: -468.433 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.851 local terms energy: -203.630897 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.956 (S_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: 335 Temperature: 1.100000 Total energy: -646.498793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.498793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.914497 (E_RNA) where: Base-Base interactions energy: -453.940 where: short stacking energy: -172.121 Base-Backbone interact. energy: 3.273 local terms energy: -196.247703 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -54.950 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -616.756407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.756407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.177548 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -166.175 Base-Backbone interact. energy: 1.836 local terms energy: -182.145739 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -49.688 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -600.674688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777593 (E_RNA) where: Base-Base interactions energy: -412.082 where: short stacking energy: -157.726 Base-Backbone interact. energy: -2.030 local terms energy: -187.665777 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -44.363 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -593.113511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835574 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.119 local terms energy: -189.634693 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -573.668945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395047 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.697 local terms energy: -165.848538 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -34.428 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -512.907537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.907537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.472483 (E_RNA) where: Base-Base interactions energy: -339.430 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.359 local terms energy: -173.683650 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -39.477 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -722.774091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.774091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.380598 (E_RNA) where: Base-Base interactions energy: -506.628 where: short stacking energy: -178.308 Base-Backbone interact. energy: -1.107 local terms energy: -215.645632 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.607 (S_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: 336 Temperature: 0.950000 Total energy: -699.768620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.768620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.717253 (E_RNA) where: Base-Base interactions energy: -505.981 where: short stacking energy: -173.404 Base-Backbone interact. energy: -1.350 local terms energy: -193.386197 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -47.092 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -686.797739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.797739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.349436 (E_RNA) where: Base-Base interactions energy: -485.228 where: short stacking energy: -177.110 Base-Backbone interact. energy: -1.302 local terms energy: -201.819178 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -47.333 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: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -666.219210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.219210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.815314 (E_RNA) where: Base-Base interactions energy: -463.948 where: short stacking energy: -183.080 Base-Backbone interact. energy: -0.428 local terms energy: -202.439344 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. 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: -673.302751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.302751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.512337 (E_RNA) where: Base-Base interactions energy: -480.035 where: short stacking energy: -179.675 Base-Backbone interact. energy: 0.345 local terms energy: -193.822535 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: 0.210 (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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -597.873827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607131 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -158.137 Base-Backbone interact. energy: 4.989 local terms energy: -187.089409 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -40.126 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -596.268849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971324 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -158.186 Base-Backbone interact. energy: 3.896 local terms energy: -176.719884 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.702 (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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -575.751900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403491 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -156.513 Base-Backbone interact. energy: 0.050 local terms energy: -175.452543 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -42.204 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -551.549505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833134 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.699 local terms energy: -165.817134 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -45.837 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -519.978562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.978562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.698813 (E_RNA) where: Base-Base interactions energy: -352.847 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.034 local terms energy: -167.817915 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -42.369 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -723.991472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.991472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.002402 (E_RNA) where: Base-Base interactions energy: -502.442 where: short stacking energy: -184.703 Base-Backbone interact. energy: -2.297 local terms energy: -220.263364 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -58.541 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -714.832644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.832644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.285515 (E_RNA) where: Base-Base interactions energy: -512.068 where: short stacking energy: -179.358 Base-Backbone interact. energy: -0.603 local terms energy: -203.614405 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -58.074 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -694.280484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.280484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.267791 (E_RNA) where: Base-Base interactions energy: -484.585 where: short stacking energy: -171.541 Base-Backbone interact. energy: -1.552 local terms energy: -209.130900 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -56.917 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -664.358423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.358423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.226807 (E_RNA) where: Base-Base interactions energy: -453.877 where: short stacking energy: -183.169 Base-Backbone interact. energy: -1.335 local terms energy: -210.013936 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -56.520 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -631.031256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.031256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.865704 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -158.289 Base-Backbone interact. energy: -1.527 local terms energy: -191.393654 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -49.980 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -620.712125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.712125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.191901 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -169.442 Base-Backbone interact. energy: 0.694 local terms energy: -194.892516 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.480 (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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -598.230281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.844579 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -149.290 Base-Backbone interact. energy: -1.549 local terms energy: -192.076828 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -42.429 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -588.943757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310841 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.593 local terms energy: -182.582504 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. 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: -545.455213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.813177 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -130.500 Base-Backbone interact. energy: 1.286 local terms energy: -184.105159 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -44.623 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -536.633267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.633267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.874873 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -134.412 Base-Backbone interact. energy: 1.487 local terms energy: -161.640388 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.242 (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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -740.462890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.462890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.599270 (E_RNA) where: Base-Base interactions energy: -522.959 where: short stacking energy: -200.917 Base-Backbone interact. energy: -1.081 local terms energy: -216.559085 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -699.513975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.513975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.021411 (E_RNA) where: Base-Base interactions energy: -480.915 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.532 local terms energy: -218.574332 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -54.893 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: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -686.643778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.643778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.403759 (E_RNA) where: Base-Base interactions energy: -474.290 where: short stacking energy: -189.068 Base-Backbone interact. energy: -0.478 local terms energy: -212.635675 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -54.755 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: 338 Temperature: 1.050000 Total energy: -655.638270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.638270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.320230 (E_RNA) where: Base-Base interactions energy: -460.687 where: short stacking energy: -160.575 Base-Backbone interact. energy: -3.466 local terms energy: -192.166987 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -51.588 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -621.476224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.476224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.513155 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -149.623 Base-Backbone interact. energy: 0.097 local terms energy: -199.169624 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -40.185 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -618.793680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.793680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.462761 (E_RNA) where: Base-Base interactions energy: -447.077 where: short stacking energy: -147.737 Base-Backbone interact. energy: 0.146 local terms energy: -172.531088 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -42.192 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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -587.488265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.544495 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -161.523 Base-Backbone interact. energy: 1.989 local terms energy: -168.639681 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -560.094447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520403 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -158.393 Base-Backbone interact. energy: -1.412 local terms energy: -168.989801 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -44.134 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -567.262202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698013 (E_RNA) where: Base-Base interactions energy: -380.733 where: short stacking energy: -134.933 Base-Backbone interact. energy: 1.933 local terms energy: -189.897753 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -514.385815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.385815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.571530 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -131.900 Base-Backbone interact. energy: 4.401 local terms energy: -147.345081 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -33.156 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -724.534462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.534462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.489379 (E_RNA) where: Base-Base interactions energy: -504.876 where: short stacking energy: -192.634 Base-Backbone interact. energy: 0.118 local terms energy: -220.731511 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -55.970 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -708.817668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.817668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.298301 (E_RNA) where: Base-Base interactions energy: -488.214 where: short stacking energy: -180.072 Base-Backbone interact. energy: -1.558 local terms energy: -220.525881 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 1.481 (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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -677.766835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.766835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.949949 (E_RNA) where: Base-Base interactions energy: -475.222 where: short stacking energy: -176.779 Base-Backbone interact. energy: -1.015 local terms energy: -201.713865 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -666.455581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.455581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.882690 (E_RNA) where: Base-Base interactions energy: -464.616 where: short stacking energy: -179.576 Base-Backbone interact. energy: -0.587 local terms energy: -202.679535 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -54.586 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -606.792521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.792521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.569847 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -161.690 Base-Backbone interact. energy: -1.623 local terms energy: -177.143404 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -43.514 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -606.161123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621963 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -153.495 Base-Backbone interact. energy: -2.685 local terms energy: -193.473036 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -43.629 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -596.626552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550438 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -164.203 Base-Backbone interact. energy: -1.203 local terms energy: -169.604394 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -43.917 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -584.109637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849721 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.585 local terms energy: -172.552939 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -41.884 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: 339 Temperature: 1.300000 Total energy: -538.934000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.934000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837764 (E_RNA) where: Base-Base interactions energy: -364.187 where: short stacking energy: -127.962 Base-Backbone interact. energy: -1.903 local terms energy: -173.748403 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -32.781 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -566.669680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903582 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.639 local terms energy: -174.748427 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -37.408 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: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -730.422487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.422487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.748679 (E_RNA) where: Base-Base interactions energy: -510.754 where: short stacking energy: -187.415 Base-Backbone interact. energy: -1.004 local terms energy: -219.989891 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 1.326 (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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -698.216832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.216832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.315218 (E_RNA) where: Base-Base interactions energy: -485.262 where: short stacking energy: -171.440 Base-Backbone interact. energy: -2.816 local terms energy: -211.237217 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 1.098 (S_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: 340 Temperature: 1.000000 Total energy: -697.317028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.317028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.590055 (E_RNA) where: Base-Base interactions energy: -485.986 where: short stacking energy: -181.920 Base-Backbone interact. energy: 0.632 local terms energy: -213.235699 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -667.161591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.161591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.710316 (E_RNA) where: Base-Base interactions energy: -451.555 where: short stacking energy: -173.494 Base-Backbone interact. energy: -1.011 local terms energy: -215.144958 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -52.980 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: 340 Temperature: 1.100000 Total energy: -623.568496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.568496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.215334 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.379 local terms energy: -198.674444 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -49.761 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -601.620169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.620169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338350 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -145.079 Base-Backbone interact. energy: 1.308 local terms energy: -193.001790 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.841 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -562.431673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291489 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -138.407 Base-Backbone interact. energy: 0.130 local terms energy: -160.629722 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -39.017 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: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -575.456049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.456049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191715 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -153.657 Base-Backbone interact. energy: -1.264 local terms energy: -162.911338 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -37.003 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -554.344690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272420 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -140.114 Base-Backbone interact. energy: -1.497 local terms energy: -175.545691 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -529.098111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.938295 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.404 local terms energy: -160.188930 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -38.849 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: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -729.700641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.700641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.120702 (E_RNA) where: Base-Base interactions energy: -507.448 where: short stacking energy: -178.838 Base-Backbone interact. energy: -0.977 local terms energy: -221.696210 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 0.420 (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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -703.490978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.490978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.192405 (E_RNA) where: Base-Base interactions energy: -495.768 where: short stacking energy: -177.117 Base-Backbone interact. energy: -1.862 local terms energy: -206.562792 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -52.701 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: 341 Temperature: 1.000000 Total energy: -676.065106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.065106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.169608 (E_RNA) where: Base-Base interactions energy: -464.606 where: short stacking energy: -184.643 Base-Backbone interact. energy: -1.072 local terms energy: -211.491068 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -53.741 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -656.128395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.128395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.108546 (E_RNA) where: Base-Base interactions energy: -461.156 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.729 local terms energy: -195.223681 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.093 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -622.307939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.307939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.913755 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -162.226 Base-Backbone interact. energy: -1.184 local terms energy: -192.890552 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -42.879 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -597.976447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849160 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.779 local terms energy: -186.026254 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -48.776 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -612.617517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.366231 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.762 local terms energy: -172.557108 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -43.624 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -562.680391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.680391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218011 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -132.364 Base-Backbone interact. energy: 4.006 local terms energy: -176.238849 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.538 (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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -538.121442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.020772 (E_RNA) where: Base-Base interactions energy: -367.910 where: short stacking energy: -138.700 Base-Backbone interact. energy: 0.187 local terms energy: -171.297642 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -33.161 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -558.444635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866048 (E_RNA) where: Base-Base interactions energy: -379.015 where: short stacking energy: -143.354 Base-Backbone interact. energy: 0.964 local terms energy: -181.815307 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -39.674 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -712.082332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.082332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.287436 (E_RNA) where: Base-Base interactions energy: -500.797 where: short stacking energy: -194.490 Base-Backbone interact. energy: 1.462 local terms energy: -212.951952 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -56.654 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -697.867639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.867639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.633866 (E_RNA) where: Base-Base interactions energy: -493.887 where: short stacking energy: -181.665 Base-Backbone interact. energy: -1.265 local terms energy: -203.481704 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -683.017894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.017894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.719792 (E_RNA) where: Base-Base interactions energy: -471.127 where: short stacking energy: -177.740 Base-Backbone interact. energy: 0.066 local terms energy: -212.658962 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 0.702 (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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -652.041219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.041219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.081813 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -164.568 Base-Backbone interact. energy: -1.640 local terms energy: -202.341574 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -627.140563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.140563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.925313 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -166.557 Base-Backbone interact. energy: -1.291 local terms energy: -196.119257 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -50.268 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -592.785049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.256882 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -160.042 Base-Backbone interact. energy: -1.354 local terms energy: -177.234784 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. 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: -605.343535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.343535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.059105 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -151.903 Base-Backbone interact. energy: -3.374 local terms energy: -181.204426 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -44.082 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -591.018287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833992 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -157.771 Base-Backbone interact. energy: -1.130 local terms energy: -177.437778 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -43.065 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -558.475297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.627616 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.886 local terms energy: -147.142563 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -33.605 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -534.833736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.991801 (E_RNA) where: Base-Base interactions energy: -382.155 where: short stacking energy: -140.906 Base-Backbone interact. energy: -1.420 local terms energy: -152.417015 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -34.397 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: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -721.740740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.740740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.352483 (E_RNA) where: Base-Base interactions energy: -499.174 where: short stacking energy: -185.562 Base-Backbone interact. energy: 0.951 local terms energy: -224.129236 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -56.089 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: 343 Temperature: 0.950000 Total energy: -714.620706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.620706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.635832 (E_RNA) where: Base-Base interactions energy: -505.644 where: short stacking energy: -184.936 Base-Backbone interact. energy: -0.455 local terms energy: -209.536333 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -56.785 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: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -682.527811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.527811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.293154 (E_RNA) where: Base-Base interactions energy: -486.249 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.783 local terms energy: -196.261101 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -671.844003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.844003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.855602 (E_RNA) where: Base-Base interactions energy: -469.718 where: short stacking energy: -175.153 Base-Backbone interact. energy: -1.663 local terms energy: -201.474178 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -53.580 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -628.091512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.091512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.003594 (E_RNA) where: Base-Base interactions energy: -439.685 where: short stacking energy: -163.525 Base-Backbone interact. energy: -1.027 local terms energy: -188.291461 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -44.495 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -619.958190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.958190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.400369 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -156.488 Base-Backbone interact. energy: 1.994 local terms energy: -196.806734 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -45.332 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -587.377123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052518 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.806 local terms energy: -180.842576 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.804 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -577.657756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.154116 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.751 local terms energy: -178.649505 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -570.676676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.676676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351845 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -148.185 Base-Backbone interact. energy: -1.486 local terms energy: -162.833331 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -38.029 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -564.648707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.648707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336457 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -139.958 Base-Backbone interact. energy: 1.217 local terms energy: -184.316213 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -43.616 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -727.597614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.597614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.396976 (E_RNA) where: Base-Base interactions energy: -501.037 where: short stacking energy: -192.156 Base-Backbone interact. energy: 1.047 local terms energy: -228.407482 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -59.569 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: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -715.027732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.027732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.805407 (E_RNA) where: Base-Base interactions energy: -506.390 where: short stacking energy: -195.651 Base-Backbone interact. energy: -0.572 local terms energy: -208.843333 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -55.928 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -668.912179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.912179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.037837 (E_RNA) where: Base-Base interactions energy: -473.747 where: short stacking energy: -176.452 Base-Backbone interact. energy: -0.413 local terms energy: -195.877785 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.329 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: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -676.108278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.108278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.654075 (E_RNA) where: Base-Base interactions energy: -471.882 where: short stacking energy: -167.323 Base-Backbone interact. energy: 1.936 local terms energy: -206.708169 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -50.243 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -630.381982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.381982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.759291 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -172.111 Base-Backbone interact. energy: -1.885 local terms energy: -201.835891 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -614.392759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.392759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.018368 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.569 local terms energy: -196.270849 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -49.568 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -594.860433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157526 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.588 local terms energy: -181.752260 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.297 (S_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: 344 Temperature: 1.250000 Total energy: -554.752275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016255 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -139.436 Base-Backbone interact. energy: 1.236 local terms energy: -183.368196 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -540.053855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912565 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.814 local terms energy: -164.324899 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -37.786 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -531.209113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.735444 (E_RNA) where: Base-Base interactions energy: -381.101 where: short stacking energy: -134.076 Base-Backbone interact. energy: 0.635 local terms energy: -152.269975 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 1.526 (S_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: -722.023283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.023283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.597495 (E_RNA) where: Base-Base interactions energy: -494.167 where: short stacking energy: -190.203 Base-Backbone interact. energy: -0.698 local terms energy: -227.732576 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -57.183 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -677.522298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.522298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.490504 (E_RNA) where: Base-Base interactions energy: -485.623 where: short stacking energy: -176.275 Base-Backbone interact. energy: -1.097 local terms energy: -194.770646 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.479 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -683.317510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.317510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.264527 (E_RNA) where: Base-Base interactions energy: -476.903 where: short stacking energy: -179.917 Base-Backbone interact. energy: -0.757 local terms energy: -206.604739 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -53.122 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: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -634.570019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.570019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.085905 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -170.129 Base-Backbone interact. energy: -1.027 local terms energy: -208.234992 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.516 (S_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: 345 Temperature: 1.100000 Total energy: -654.343046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.343046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.155865 (E_RNA) where: Base-Base interactions energy: -460.622 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.416 local terms energy: -194.118038 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -49.167 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -607.418943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485603 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.881 local terms energy: -199.218039 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -43.976 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -615.653478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.653478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.730032 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.357 local terms energy: -182.572358 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 1.077 (S_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: 345 Temperature: 1.250000 Total energy: -569.778546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.468245 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -136.026 Base-Backbone interact. energy: -2.365 local terms energy: -181.668484 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -34.965 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -545.948185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.948185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.931305 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -147.932 Base-Backbone interact. energy: 0.765 local terms energy: -137.303451 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -34.378 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -527.489736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.489736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.131584 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -138.863 Base-Backbone interact. energy: 0.725 local terms energy: -164.501615 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -39.702 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: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -729.215642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.215642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.708874 (E_RNA) where: Base-Base interactions energy: -511.171 where: short stacking energy: -185.010 Base-Backbone interact. energy: -0.185 local terms energy: -218.353404 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -55.565 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -694.373757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.373757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.924296 (E_RNA) where: Base-Base interactions energy: -490.678 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.746 local terms energy: -203.500391 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.912 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: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -674.533751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.533751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.592386 (E_RNA) where: Base-Base interactions energy: -470.598 where: short stacking energy: -177.365 Base-Backbone interact. energy: -1.545 local terms energy: -203.449125 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -51.515 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -643.810263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.810263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.176572 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -178.987 Base-Backbone interact. energy: -1.226 local terms energy: -197.259797 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -52.262 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -645.930956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.930956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.101655 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -170.521 Base-Backbone interact. energy: 0.258 local terms energy: -198.089161 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -48.819 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -661.133249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.133249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.887216 (E_RNA) where: Base-Base interactions energy: -466.928 where: short stacking energy: -177.581 Base-Backbone interact. energy: 3.616 local terms energy: -198.575523 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.754 (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: 346 Temperature: 1.200000 Total energy: -591.607803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799878 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -139.098 Base-Backbone interact. energy: -0.923 local terms energy: -170.057939 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.192 (S_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: 346 Temperature: 1.250000 Total energy: -545.099234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755413 (E_RNA) where: Base-Base interactions energy: -389.640 where: short stacking energy: -149.746 Base-Backbone interact. energy: 2.220 local terms energy: -158.335373 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -35.250 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -525.347523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.347523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.501982 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -139.989 Base-Backbone interact. energy: -1.008 local terms energy: -149.355403 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 1.154 (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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -514.023535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.023535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.859133 (E_RNA) where: Base-Base interactions energy: -353.627 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.425 local terms energy: -160.807452 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -40.631 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: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -720.161167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.161167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.853152 (E_RNA) where: Base-Base interactions energy: -505.831 where: short stacking energy: -187.239 Base-Backbone interact. energy: -1.889 local terms energy: -213.132689 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -54.561 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: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -709.194794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.194794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.167722 (E_RNA) where: Base-Base interactions energy: -507.584 where: short stacking energy: -186.786 Base-Backbone interact. energy: 1.973 local terms energy: -204.556055 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -58.297 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: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -692.869163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.869163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.915078 (E_RNA) where: Base-Base interactions energy: -488.831 where: short stacking energy: -180.326 Base-Backbone interact. energy: -2.363 local terms energy: -202.721252 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -56.168 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -653.532787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.532787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.947976 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.527 local terms energy: -207.934976 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -58.273 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -638.444690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.444690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.723525 (E_RNA) where: Base-Base interactions energy: -462.319 where: short stacking energy: -159.977 Base-Backbone interact. energy: -1.209 local terms energy: -175.195665 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.279 (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: 347 Temperature: 1.150000 Total energy: -624.607122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.607122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.394986 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -160.238 Base-Backbone interact. energy: 0.016 local terms energy: -193.100480 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -56.659 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -610.422004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.422004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137310 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.434 local terms energy: -179.526772 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.780 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -549.801679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.801679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386886 (E_RNA) where: Base-Base interactions energy: -358.458 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.941 local terms energy: -190.987749 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -39.442 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -541.345181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.345181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478879 (E_RNA) where: Base-Base interactions energy: -383.661 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.376 local terms energy: -159.441907 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -37.297 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: 347 Temperature: 1.350000 Total energy: -531.827394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.827394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.141317 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -132.648 Base-Backbone interact. energy: -1.259 local terms energy: -156.196325 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -37.796 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -723.001214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.001214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.393385 (E_RNA) where: Base-Base interactions energy: -506.001 where: short stacking energy: -174.324 Base-Backbone interact. energy: -1.538 local terms energy: -215.853793 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -54.303 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: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -705.568995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.568995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.800080 (E_RNA) where: Base-Base interactions energy: -488.617 where: short stacking energy: -187.102 Base-Backbone interact. energy: -0.308 local terms energy: -216.875244 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -681.093887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.093887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.912125 (E_RNA) where: Base-Base interactions energy: -480.352 where: short stacking energy: -188.683 Base-Backbone interact. energy: -0.910 local terms energy: -200.649702 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -52.527 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -673.665295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.665295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.599194 (E_RNA) where: Base-Base interactions energy: -466.215 where: short stacking energy: -187.807 Base-Backbone interact. energy: -0.626 local terms energy: -207.758341 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -56.404 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -657.402221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.402221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.283975 (E_RNA) where: Base-Base interactions energy: -451.277 where: short stacking energy: -165.220 Base-Backbone interact. energy: 0.497 local terms energy: -207.504234 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -51.896 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: 348 Temperature: 1.150000 Total energy: -585.662888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218396 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.397 local terms energy: -185.897728 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 1.556 (S_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: 348 Temperature: 1.200000 Total energy: -572.315039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039006 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -141.277 Base-Backbone interact. energy: -1.065 local terms energy: -179.039903 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -40.478 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -569.222320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864426 (E_RNA) where: Base-Base interactions energy: -395.414 where: short stacking energy: -141.902 Base-Backbone interact. energy: -1.514 local terms energy: -172.936370 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -32.914 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -544.033990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.580059 (E_RNA) where: Base-Base interactions energy: -365.233 where: short stacking energy: -139.636 Base-Backbone interact. energy: 0.632 local terms energy: -180.978734 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 1.546 (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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -510.103846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097553 (E_RNA) where: Base-Base interactions energy: -346.424 where: short stacking energy: -130.099 Base-Backbone interact. energy: 6.387 local terms energy: -171.060011 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -36.485 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -708.849065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.849065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.317768 (E_RNA) where: Base-Base interactions energy: -505.292 where: short stacking energy: -191.156 Base-Backbone interact. energy: 1.205 local terms energy: -205.230639 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -50.118 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -704.982330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.982330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.851711 (E_RNA) where: Base-Base interactions energy: -499.466 where: short stacking energy: -184.076 Base-Backbone interact. energy: -0.328 local terms energy: -206.057549 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -50.112 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: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -693.601451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.601451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.186522 (E_RNA) where: Base-Base interactions energy: -494.489 where: short stacking energy: -203.745 Base-Backbone interact. energy: 1.117 local terms energy: -201.814299 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -52.468 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: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -677.740326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.740326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.542997 (E_RNA) where: Base-Base interactions energy: -476.693 where: short stacking energy: -174.793 Base-Backbone interact. energy: -2.233 local terms energy: -199.616221 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -45.990 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -649.157893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.157893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.816591 (E_RNA) where: Base-Base interactions energy: -447.764 where: short stacking energy: -164.512 Base-Backbone interact. energy: 0.419 local terms energy: -202.471915 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -585.603231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345527 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.855 local terms energy: -189.020173 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -44.304 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: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -569.816561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499832 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -149.883 Base-Backbone interact. energy: 0.015 local terms energy: -177.727868 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -560.513092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413871 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -139.272 Base-Backbone interact. energy: -0.685 local terms energy: -173.570281 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -46.051 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -538.582823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.657444 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -123.978 Base-Backbone interact. energy: -0.462 local terms energy: -169.299681 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 1.075 (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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -505.006438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.006438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.005304 (E_RNA) where: Base-Base interactions energy: -345.686 where: short stacking energy: -128.928 Base-Backbone interact. energy: -1.765 local terms energy: -163.554792 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 5.999 (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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -700.046201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.046201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.563977 (E_RNA) where: Base-Base interactions energy: -495.368 where: short stacking energy: -187.581 Base-Backbone interact. energy: -0.084 local terms energy: -205.112479 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -50.966 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -701.249375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.249375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.720681 (E_RNA) where: Base-Base interactions energy: -482.107 where: short stacking energy: -188.532 Base-Backbone interact. energy: -1.381 local terms energy: -218.232687 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -50.737 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -688.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.096845 (E_RNA) where: Base-Base interactions energy: -473.068 where: short stacking energy: -176.362 Base-Backbone interact. energy: -0.030 local terms energy: -215.999178 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -51.227 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -657.306731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.306731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.272306 (E_RNA) where: Base-Base interactions energy: -461.454 where: short stacking energy: -166.123 Base-Backbone interact. energy: 2.084 local terms energy: -198.901717 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -53.414 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -644.123820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.123820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.574848 (E_RNA) where: Base-Base interactions energy: -456.801 where: short stacking energy: -175.399 Base-Backbone interact. energy: -2.219 local terms energy: -185.554898 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -51.833 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -578.415305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735573 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.370 local terms energy: -188.741436 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.320 (S_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: 350 Temperature: 1.200000 Total energy: -573.737945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448446 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.185 local terms energy: -179.694165 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -40.229 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -567.196368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.666121 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -157.567 Base-Backbone interact. energy: 1.427 local terms energy: -175.508747 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -41.421 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -551.786054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007628 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -140.998 Base-Backbone interact. energy: -1.825 local terms energy: -173.010279 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -39.642 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -524.711480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.716425 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -131.702 Base-Backbone interact. energy: 0.237 local terms energy: -153.728179 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 1.005 (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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -699.492476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.492476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.676272 (E_RNA) where: Base-Base interactions energy: -503.635 where: short stacking energy: -182.728 Base-Backbone interact. energy: -1.740 local terms energy: -194.301236 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.184 (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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -700.384600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.384600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.742677 (E_RNA) where: Base-Base interactions energy: -470.898 where: short stacking energy: -179.646 Base-Backbone interact. energy: -1.228 local terms energy: -228.616487 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -54.642 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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -693.338321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.338321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.471743 (E_RNA) where: Base-Base interactions energy: -483.551 where: short stacking energy: -180.275 Base-Backbone interact. energy: -1.613 local terms energy: -208.307357 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.133 (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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -663.303123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.303123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.582661 (E_RNA) where: Base-Base interactions energy: -457.741 where: short stacking energy: -159.957 Base-Backbone interact. energy: 1.647 local terms energy: -208.488638 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -56.854 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -632.257509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.257509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.743704 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.800 local terms energy: -189.801861 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.792 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -593.108302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764047 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -157.044 Base-Backbone interact. energy: 0.011 local terms energy: -179.977413 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -39.326 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -579.074132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855658 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -130.956 Base-Backbone interact. energy: -0.041 local terms energy: -186.732912 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -48.725 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -571.498138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.498138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417832 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -161.220 Base-Backbone interact. energy: -1.638 local terms energy: -170.670898 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 3.920 (S_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: 351 Temperature: 1.300000 Total energy: -562.775286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168432 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -139.987 Base-Backbone interact. energy: -1.549 local terms energy: -174.640181 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -45.232 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -568.994309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760765 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -155.644 Base-Backbone interact. energy: 0.291 local terms energy: -167.935284 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 1.766 (S_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: -710.049067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.049067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.278230 (E_RNA) where: Base-Base interactions energy: -494.581 where: short stacking energy: -185.035 Base-Backbone interact. energy: -0.438 local terms energy: -215.258909 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -51.174 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -693.859594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.859594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.228019 (E_RNA) where: Base-Base interactions energy: -500.668 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.324 local terms energy: -193.236769 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -685.701976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.701976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.692477 (E_RNA) where: Base-Base interactions energy: -473.031 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.715 local terms energy: -212.946246 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -58.064 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -676.660485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.660485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.804609 (E_RNA) where: Base-Base interactions energy: -493.015 where: short stacking energy: -164.969 Base-Backbone interact. energy: 0.576 local terms energy: -185.365315 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.792 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -646.831893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.831893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.404366 (E_RNA) where: Base-Base interactions energy: -456.086 where: short stacking energy: -169.862 Base-Backbone interact. energy: 0.078 local terms energy: -191.395742 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -47.859 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -575.486663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934872 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -155.262 Base-Backbone interact. energy: 0.085 local terms energy: -180.182885 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -36.904 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -615.419904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.419904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.580329 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.386 local terms energy: -180.368054 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.232 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: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -553.633373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658030 (E_RNA) where: Base-Base interactions energy: -374.709 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.737 local terms energy: -179.211158 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -41.005 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -526.691680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.691680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.920388 (E_RNA) where: Base-Base interactions energy: -383.988 where: short stacking energy: -125.733 Base-Backbone interact. energy: -1.790 local terms energy: -141.142288 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -28.159 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: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -501.524841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.524841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420207 (E_RNA) where: Base-Base interactions energy: -361.086 where: short stacking energy: -120.195 Base-Backbone interact. energy: -1.013 local terms energy: -141.321859 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 1.895 (S_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: -724.456089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.456089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.245570 (E_RNA) where: Base-Base interactions energy: -504.671 where: short stacking energy: -187.803 Base-Backbone interact. energy: -0.328 local terms energy: -220.247102 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -52.017 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -685.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.714040 (E_RNA) where: Base-Base interactions energy: -470.750 where: short stacking energy: -183.167 Base-Backbone interact. energy: -1.185 local terms energy: -213.778393 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -51.145 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: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -675.701620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.701620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.117602 (E_RNA) where: Base-Base interactions energy: -467.891 where: short stacking energy: -180.328 Base-Backbone interact. energy: -0.865 local terms energy: -208.361736 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -54.532 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: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -665.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.703132 (E_RNA) where: Base-Base interactions energy: -467.005 where: short stacking energy: -166.654 Base-Backbone interact. energy: -1.277 local terms energy: -198.420720 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -53.881 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -636.387993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.387993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.889722 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -166.108 Base-Backbone interact. energy: -1.181 local terms energy: -189.297637 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -48.473 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -592.806643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377893 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -153.794 Base-Backbone interact. energy: -1.064 local terms energy: -182.957233 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -34.780 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: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -590.790351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.790351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862188 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.832 local terms energy: -184.374956 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -50.023 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -543.897151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.897151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.580623 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -145.004 Base-Backbone interact. energy: 2.058 local terms energy: -163.161139 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -33.994 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -523.056889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.056889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.433480 (E_RNA) where: Base-Base interactions energy: -366.939 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.813 local terms energy: -156.681696 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -39.808 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -504.042451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.042451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.684715 (E_RNA) where: Base-Base interactions energy: -357.958 where: short stacking energy: -136.407 Base-Backbone interact. energy: -1.124 local terms energy: -146.602834 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 1.642 (S_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: -729.375250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.375250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.866780 (E_RNA) where: Base-Base interactions energy: -518.350 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.456 local terms energy: -211.060783 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -53.109 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: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -695.706981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.706981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.396644 (E_RNA) where: Base-Base interactions energy: -487.419 where: short stacking energy: -181.675 Base-Backbone interact. energy: -1.323 local terms energy: -207.654519 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.559 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -706.508042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.508042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.976475 (E_RNA) where: Base-Base interactions energy: -492.174 where: short stacking energy: -184.173 Base-Backbone interact. energy: 1.890 local terms energy: -217.692813 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 1.468 (S_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: 354 Temperature: 1.050000 Total energy: -661.326079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.326079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.777849 (E_RNA) where: Base-Base interactions energy: -473.462 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.135 local terms energy: -188.180378 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -46.386 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -637.629778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.629778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.593008 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.448 local terms energy: -206.569096 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -48.582 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -605.516246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233144 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.643 local terms energy: -182.780989 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -43.493 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -601.211287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988016 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -158.390 Base-Backbone interact. energy: -1.160 local terms energy: -182.748499 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -43.294 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -567.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.576511 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.102 local terms energy: -176.131735 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -44.693 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -548.546457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993069 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.793 local terms energy: -168.465059 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -41.548 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: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -523.981780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.972180 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -128.510 Base-Backbone interact. energy: 0.234 local terms energy: -156.298528 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -39.398 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: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -708.560265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.560265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.508034 (E_RNA) where: Base-Base interactions energy: -504.709 where: short stacking energy: -182.693 Base-Backbone interact. energy: -0.724 local terms energy: -204.074486 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.978 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -707.486940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.486940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.097038 (E_RNA) where: Base-Base interactions energy: -493.987 where: short stacking energy: -189.420 Base-Backbone interact. energy: -0.380 local terms energy: -213.729897 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -53.164 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -666.512411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.512411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.709790 (E_RNA) where: Base-Base interactions energy: -471.067 where: short stacking energy: -158.837 Base-Backbone interact. energy: 0.081 local terms energy: -195.724593 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 0.197 (S_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: 355 Temperature: 1.050000 Total energy: -671.461126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.461126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.042318 (E_RNA) where: Base-Base interactions energy: -482.262 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.011 local terms energy: -189.768567 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -48.975 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -647.366206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.366206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.265770 (E_RNA) where: Base-Base interactions energy: -460.535 where: short stacking energy: -183.838 Base-Backbone interact. energy: 1.821 local terms energy: -189.551797 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.190 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -595.319765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291572 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.456 local terms energy: -191.314401 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 1.972 (S_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: 355 Temperature: 1.200000 Total energy: -620.558062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.558062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.858250 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.476 local terms energy: -189.276835 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -49.052 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -542.897328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607535 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -146.396 Base-Backbone interact. energy: -1.127 local terms energy: -167.607195 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -42.349 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -553.140657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614993 (E_RNA) where: Base-Base interactions energy: -366.890 where: short stacking energy: -132.605 Base-Backbone interact. energy: 1.864 local terms energy: -188.589229 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -37.012 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: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -537.692582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.692582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651165 (E_RNA) where: Base-Base interactions energy: -354.829 where: short stacking energy: -129.325 Base-Backbone interact. energy: 1.380 local terms energy: -185.201732 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.959 (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: 356 Temperature: 0.900000 Total energy: -719.171644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.171644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.494665 (E_RNA) where: Base-Base interactions energy: -507.646 where: short stacking energy: -176.012 Base-Backbone interact. energy: 0.230 local terms energy: -213.078395 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -51.642 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -699.738490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.738490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.297652 (E_RNA) where: Base-Base interactions energy: -481.526 where: short stacking energy: -183.191 Base-Backbone interact. energy: 2.055 local terms energy: -220.827579 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -58.095 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -671.310248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.310248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.409257 (E_RNA) where: Base-Base interactions energy: -476.138 where: short stacking energy: -155.340 Base-Backbone interact. energy: -1.336 local terms energy: -193.935227 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.099 (S_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: -658.726258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.726258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.223039 (E_RNA) where: Base-Base interactions energy: -469.116 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.174 local terms energy: -189.933300 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -50.168 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -629.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.449695 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.243 local terms energy: -194.642558 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -48.886 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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -602.896774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.896774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276154 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -159.369 Base-Backbone interact. energy: -1.424 local terms energy: -183.888138 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.379 (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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -561.598665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.598665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.409514 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.815 local terms energy: -172.415461 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -35.850 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -588.986441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391512 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.369 local terms energy: -192.282602 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -47.024 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -541.492312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476347 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -130.476 Base-Backbone interact. energy: 0.798 local terms energy: -178.544426 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -40.409 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -483.299863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.299863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.414234 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.252 local terms energy: -132.604199 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -27.602 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: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -712.315384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.315384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.748649 (E_RNA) where: Base-Base interactions energy: -514.795 where: short stacking energy: -188.132 Base-Backbone interact. energy: -2.480 local terms energy: -195.473452 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -54.321 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -695.067250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.067250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.787094 (E_RNA) where: Base-Base interactions energy: -478.931 where: short stacking energy: -195.137 Base-Backbone interact. energy: -0.153 local terms energy: -216.702478 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -56.362 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -674.475565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.475565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.052249 (E_RNA) where: Base-Base interactions energy: -466.723 where: short stacking energy: -174.348 Base-Backbone interact. energy: 0.823 local terms energy: -209.152066 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -53.456 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -674.866126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.866126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.395180 (E_RNA) where: Base-Base interactions energy: -475.450 where: short stacking energy: -177.391 Base-Backbone interact. energy: -1.281 local terms energy: -199.664493 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 1.529 (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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -638.553253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.553253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.093786 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -172.690 Base-Backbone interact. energy: -1.110 local terms energy: -197.182273 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -48.504 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -617.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.863629 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.448 local terms energy: -189.955384 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -28.162 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -574.773917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817571 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.893 local terms energy: -182.472294 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -46.364 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -581.339045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199898 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.291 local terms energy: -186.300054 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -43.127 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -534.510056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.510056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.087571 (E_RNA) where: Base-Base interactions energy: -380.828 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.203 local terms energy: -155.056162 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -30.978 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: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -520.287800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.287800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126137 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.620 local terms energy: -144.786124 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.075 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -731.090848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.090848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.686497 (E_RNA) where: Base-Base interactions energy: -508.804 where: short stacking energy: -176.588 Base-Backbone interact. energy: 0.043 local terms energy: -222.924684 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.596 (S_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: 358 Temperature: 0.950000 Total energy: -710.033320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.033320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.551737 (E_RNA) where: Base-Base interactions energy: -502.475 where: short stacking energy: -174.817 Base-Backbone interact. energy: -2.049 local terms energy: -206.028340 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -56.074 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -690.967337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.967337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.313345 (E_RNA) where: Base-Base interactions energy: -485.190 where: short stacking energy: -182.042 Base-Backbone interact. energy: -0.186 local terms energy: -205.937340 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -53.244 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -676.812377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.812377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.276420 (E_RNA) where: Base-Base interactions energy: -474.905 where: short stacking energy: -185.298 Base-Backbone interact. energy: -0.035 local terms energy: -202.337121 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -47.941 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -641.703802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.703802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.813700 (E_RNA) where: Base-Base interactions energy: -460.227 where: short stacking energy: -171.353 Base-Backbone interact. energy: 0.348 local terms energy: -181.935067 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.110 (S_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: 358 Temperature: 1.150000 Total energy: -598.357031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170528 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -178.274 Base-Backbone interact. energy: -0.635 local terms energy: -178.579938 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -44.337 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -593.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218928 (E_RNA) where: Base-Base interactions energy: -412.450 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.271 local terms energy: -181.498151 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -45.553 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -548.442618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.442618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.419525 (E_RNA) where: Base-Base interactions energy: -373.559 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.428 local terms energy: -175.432258 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.977 (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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -547.942222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574432 (E_RNA) where: Base-Base interactions energy: -393.830 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.274 local terms energy: -154.470804 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.990 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -512.762366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.653500 (E_RNA) where: Base-Base interactions energy: -358.762 where: short stacking energy: -133.025 Base-Backbone interact. energy: 1.537 local terms energy: -156.428696 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -25.960 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -718.041163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.041163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.588620 (E_RNA) where: Base-Base interactions energy: -495.357 where: short stacking energy: -175.729 Base-Backbone interact. energy: -2.177 local terms energy: -221.054612 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -53.227 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: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -699.371916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.371916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.814941 (E_RNA) where: Base-Base interactions energy: -483.422 where: short stacking energy: -178.485 Base-Backbone interact. energy: -0.246 local terms energy: -217.147354 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -56.325 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: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -702.232925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.232925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.999374 (E_RNA) where: Base-Base interactions energy: -495.634 where: short stacking energy: -162.613 Base-Backbone interact. energy: 0.024 local terms energy: -207.388819 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 0.766 (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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -665.649264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.649264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.024879 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.810 local terms energy: -203.344676 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -48.029 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -627.591605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.591605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.911117 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -169.281 Base-Backbone interact. energy: -1.541 local terms energy: -185.738462 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -45.710 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -590.378411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933254 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -152.040 Base-Backbone interact. energy: 0.554 local terms energy: -169.525438 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -37.752 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -590.613245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077856 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.291 local terms energy: -183.746730 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -44.326 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -556.837560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381840 (E_RNA) where: Base-Base interactions energy: -387.183 where: short stacking energy: -159.398 Base-Backbone interact. energy: -1.582 local terms energy: -171.616611 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -527.370045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.370045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.348017 (E_RNA) where: Base-Base interactions energy: -368.228 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.995 local terms energy: -160.124730 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -503.637956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.027651 (E_RNA) where: Base-Base interactions energy: -352.648 where: short stacking energy: -123.530 Base-Backbone interact. energy: -1.818 local terms energy: -151.561728 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -30.546 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: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -719.868992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.868992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.380045 (E_RNA) where: Base-Base interactions energy: -510.926 where: short stacking energy: -189.239 Base-Backbone interact. energy: -0.148 local terms energy: -209.305270 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -51.108 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -703.610843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.132409 (E_RNA) where: Base-Base interactions energy: -479.365 where: short stacking energy: -183.816 Base-Backbone interact. energy: -3.521 local terms energy: -221.246356 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -52.058 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -670.921017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.921017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.100800 (E_RNA) where: Base-Base interactions energy: -470.198 where: short stacking energy: -178.572 Base-Backbone interact. energy: 1.888 local terms energy: -203.791380 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -48.565 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -668.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.627740 (E_RNA) where: Base-Base interactions energy: -469.931 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.585 local terms energy: -198.112305 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -52.934 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -643.742895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.742895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.848027 (E_RNA) where: Base-Base interactions energy: -456.486 where: short stacking energy: -171.843 Base-Backbone interact. energy: 1.471 local terms energy: -189.833458 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.091 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -620.519662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.519662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.175906 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -161.863 Base-Backbone interact. energy: 0.671 local terms energy: -183.094194 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -53.195 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -586.761905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.075983 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.419 local terms energy: -171.559202 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.360 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -547.139293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.251891 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.518 local terms energy: -188.109833 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -40.079 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -528.934495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.934495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306264 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -143.959 Base-Backbone interact. energy: 0.278 local terms energy: -172.266585 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -42.102 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -513.810539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.810539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.858077 (E_RNA) where: Base-Base interactions energy: -349.464 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.391 local terms energy: -169.003030 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 5.048 (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: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -719.914972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.914972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.126406 (E_RNA) where: Base-Base interactions energy: -513.726 where: short stacking energy: -200.418 Base-Backbone interact. energy: -0.966 local terms energy: -205.434343 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -54.232 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: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -715.971158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.971158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.500749 (E_RNA) where: Base-Base interactions energy: -504.961 where: short stacking energy: -177.756 Base-Backbone interact. energy: 3.764 local terms energy: -215.303992 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -58.568 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: 361 Temperature: 1.000000 Total energy: -685.742363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.742363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.724265 (E_RNA) where: Base-Base interactions energy: -471.864 where: short stacking energy: -173.272 Base-Backbone interact. energy: -1.441 local terms energy: -213.420132 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.982 (S_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: 361 Temperature: 1.050000 Total energy: -646.228171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.228171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.338432 (E_RNA) where: Base-Base interactions energy: -445.047 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.690 local terms energy: -201.601369 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -52.533 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -647.999464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.999464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.519570 (E_RNA) where: Base-Base interactions energy: -457.335 where: short stacking energy: -178.561 Base-Backbone interact. energy: -1.052 local terms energy: -190.133338 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.758 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: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -608.622054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618816 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -161.188 Base-Backbone interact. energy: -1.144 local terms energy: -186.786433 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -45.035 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: 361 Temperature: 1.200000 Total energy: -573.509487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980788 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -144.551 Base-Backbone interact. energy: 0.416 local terms energy: -189.240433 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -45.485 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: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -564.381540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.381540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684190 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -149.867 Base-Backbone interact. energy: -2.899 local terms energy: -169.897801 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -42.067 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -548.978529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.978529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797211 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.124 local terms energy: -162.293208 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 1.819 (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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -512.524963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.295198 (E_RNA) where: Base-Base interactions energy: -346.855 where: short stacking energy: -130.055 Base-Backbone interact. energy: -2.840 local terms energy: -163.600247 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -742.753130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.753130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.397527 (E_RNA) where: Base-Base interactions energy: -528.804 where: short stacking energy: -185.958 Base-Backbone interact. energy: -0.020 local terms energy: -214.573482 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -57.345 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: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -706.905593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.905593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.061004 (E_RNA) where: Base-Base interactions energy: -512.353 where: short stacking energy: -190.747 Base-Backbone interact. energy: -0.967 local terms energy: -194.740330 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -59.085 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -687.307217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.307217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.457638 (E_RNA) where: Base-Base interactions energy: -480.959 where: short stacking energy: -181.518 Base-Backbone interact. energy: -0.562 local terms energy: -205.935987 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -53.983 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: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -666.839851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.839851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.271615 (E_RNA) where: Base-Base interactions energy: -466.077 where: short stacking energy: -169.509 Base-Backbone interact. energy: 4.165 local terms energy: -205.360271 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -56.623 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -647.802124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.802124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.399727 (E_RNA) where: Base-Base interactions energy: -452.977 where: short stacking energy: -179.736 Base-Backbone interact. energy: -0.408 local terms energy: -195.014583 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -56.542 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: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -621.616357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.616357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.900553 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.399 local terms energy: -181.833260 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -43.763 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -595.079042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.079042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380920 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -150.093 Base-Backbone interact. energy: -1.262 local terms energy: -188.734406 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.989 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: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -543.767698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.020467 (E_RNA) where: Base-Base interactions energy: -382.083 where: short stacking energy: -146.948 Base-Backbone interact. energy: 2.329 local terms energy: -165.266022 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -38.470 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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -536.938366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744507 (E_RNA) where: Base-Base interactions energy: -368.606 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.155 local terms energy: -173.983459 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -528.611029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.611029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.091590 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.790 local terms energy: -170.001906 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -752.800349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.800349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.493916 (E_RNA) where: Base-Base interactions energy: -526.270 where: short stacking energy: -186.421 Base-Backbone interact. energy: -2.038 local terms energy: -225.185651 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -59.670 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -691.433111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.433111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.238849 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -174.767 Base-Backbone interact. energy: -2.249 local terms energy: -207.024073 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -53.581 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -693.241749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.241749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.637532 (E_RNA) where: Base-Base interactions energy: -490.155 where: short stacking energy: -184.753 Base-Backbone interact. energy: -1.185 local terms energy: -202.297057 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -57.278 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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -666.882720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.882720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.147007 (E_RNA) where: Base-Base interactions energy: -460.745 where: short stacking energy: -170.239 Base-Backbone interact. energy: -1.322 local terms energy: -205.080317 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -49.403 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -653.921108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.921108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.971824 (E_RNA) where: Base-Base interactions energy: -456.203 where: short stacking energy: -171.247 Base-Backbone interact. energy: -1.474 local terms energy: -197.294671 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.239 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -617.213882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.213882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.668051 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.311 local terms energy: -189.576483 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -48.518 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -599.055065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551909 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -158.428 Base-Backbone interact. energy: 2.563 local terms energy: -185.346370 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -44.288 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -561.170191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760230 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -152.943 Base-Backbone interact. energy: 0.160 local terms energy: -171.635103 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.590 (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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -545.145520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.145520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.391651 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -141.614 Base-Backbone interact. energy: 1.734 local terms energy: -179.123143 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -38.914 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -554.507887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.507887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.003486 (E_RNA) where: Base-Base interactions energy: -377.138 where: short stacking energy: -157.174 Base-Backbone interact. energy: -1.455 local terms energy: -177.410868 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 1.496 (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: 364 Temperature: 0.900000 Total energy: -738.390929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.390929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.273812 (E_RNA) where: Base-Base interactions energy: -530.448 where: short stacking energy: -192.225 Base-Backbone interact. energy: -2.101 local terms energy: -206.724052 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -62.304 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: 364 Temperature: 0.950000 Total energy: -702.262641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.262641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.847874 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -180.284 Base-Backbone interact. energy: 3.037 local terms energy: -203.948099 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -58.690 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: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -689.074828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.074828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.757819 (E_RNA) where: Base-Base interactions energy: -490.573 where: short stacking energy: -178.417 Base-Backbone interact. energy: -1.206 local terms energy: -197.978560 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -52.942 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: 364 Temperature: 1.050000 Total energy: -657.796153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.796153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.733222 (E_RNA) where: Base-Base interactions energy: -458.861 where: short stacking energy: -170.949 Base-Backbone interact. energy: -1.257 local terms energy: -198.614819 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -50.618 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -662.430466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.430466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.098051 (E_RNA) where: Base-Base interactions energy: -462.303 where: short stacking energy: -181.333 Base-Backbone interact. energy: 2.719 local terms energy: -203.513918 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -56.298 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: 364 Temperature: 1.150000 Total energy: -583.809236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.809236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497009 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -149.700 Base-Backbone interact. energy: 0.727 local terms energy: -185.842108 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -46.645 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -588.265768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860186 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.335 local terms energy: -161.259837 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -41.521 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -578.369086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.369086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.614011 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -144.008 Base-Backbone interact. energy: -1.420 local terms energy: -188.652066 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 1.245 (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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -566.522296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.522296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271980 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.691 local terms energy: -169.225435 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -39.064 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -525.792579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572599 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.136 local terms energy: -149.842759 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -37.222 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -748.714519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.714519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.109596 (E_RNA) where: Base-Base interactions energy: -528.422 where: short stacking energy: -195.244 Base-Backbone interact. energy: -2.243 local terms energy: -218.444672 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -58.457 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: 365 Temperature: 0.950000 Total energy: -691.952252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.952252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.160796 (E_RNA) where: Base-Base interactions energy: -476.437 where: short stacking energy: -180.222 Base-Backbone interact. energy: -0.813 local terms energy: -215.910518 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -53.930 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -689.929914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.929914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.069685 (E_RNA) where: Base-Base interactions energy: -478.210 where: short stacking energy: -179.734 Base-Backbone interact. energy: -0.727 local terms energy: -212.132341 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -51.112 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -658.889909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.889909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.269365 (E_RNA) where: Base-Base interactions energy: -464.631 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.325 local terms energy: -194.312561 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.379 (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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -635.342900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.342900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.414148 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.624 local terms energy: -203.946352 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -56.133 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -620.432297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.432297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.096152 (E_RNA) where: Base-Base interactions energy: -447.281 where: short stacking energy: -170.295 Base-Backbone interact. energy: 0.415 local terms energy: -175.230465 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 1.664 (S_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: 365 Temperature: 1.200000 Total energy: -581.834894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641650 (E_RNA) where: Base-Base interactions energy: -400.538 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.445 local terms energy: -181.658822 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -48.286 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -576.159981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875240 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.928 local terms energy: -173.591179 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -40.602 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -566.988706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524852 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -140.381 Base-Backbone interact. energy: -1.290 local terms energy: -186.408357 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.536 (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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -544.657540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.657540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.243455 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.990 local terms energy: -172.655449 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -35.044 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: 366 Temperature: 0.900000 Total energy: -745.301664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.301664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.700973 (E_RNA) where: Base-Base interactions energy: -528.544 where: short stacking energy: -192.385 Base-Backbone interact. energy: -1.732 local terms energy: -215.425221 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 0.399 (S_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: 366 Temperature: 0.950000 Total energy: -694.499828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.499828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.345578 (E_RNA) where: Base-Base interactions energy: -487.999 where: short stacking energy: -196.556 Base-Backbone interact. energy: 4.869 local terms energy: -212.215553 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -53.249 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -692.204974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.204974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.809176 (E_RNA) where: Base-Base interactions energy: -483.202 where: short stacking energy: -178.935 Base-Backbone interact. energy: -1.709 local terms energy: -207.898074 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -51.651 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -651.470582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.470582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.005473 (E_RNA) where: Base-Base interactions energy: -460.469 where: short stacking energy: -171.556 Base-Backbone interact. energy: -1.099 local terms energy: -190.437635 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -52.578 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -635.158121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.158121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.117644 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -163.949 Base-Backbone interact. energy: -1.594 local terms energy: -192.654759 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -43.878 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: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -622.249130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.249130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.979373 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -156.197 Base-Backbone interact. energy: -1.203 local terms energy: -183.143736 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -52.505 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -619.349083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.349083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.012083 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -161.056 Base-Backbone interact. energy: 0.439 local terms energy: -180.535724 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -44.458 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -583.260576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532860 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -154.480 Base-Backbone interact. energy: 2.921 local terms energy: -184.617864 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -42.787 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: 366 Temperature: 1.300000 Total energy: -534.945991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.677328 (E_RNA) where: Base-Base interactions energy: -356.444 where: short stacking energy: -146.950 Base-Backbone interact. energy: -1.139 local terms energy: -178.094160 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -33.800 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: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -532.553088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.553088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.470560 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.739 local terms energy: -156.403382 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -39.726 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -752.638861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.638861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.283350 (E_RNA) where: Base-Base interactions energy: -530.869 where: short stacking energy: -195.495 Base-Backbone interact. energy: -1.921 local terms energy: -220.493497 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -60.686 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -686.802127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.802127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.097716 (E_RNA) where: Base-Base interactions energy: -489.135 where: short stacking energy: -187.030 Base-Backbone interact. energy: -0.287 local terms energy: -198.675994 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -58.116 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: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -695.249882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.249882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.129507 (E_RNA) where: Base-Base interactions energy: -493.579 where: short stacking energy: -184.851 Base-Backbone interact. energy: -0.202 local terms energy: -202.348884 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -58.475 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: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -665.546120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.546120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.503638 (E_RNA) where: Base-Base interactions energy: -461.894 where: short stacking energy: -179.416 Base-Backbone interact. energy: 2.741 local terms energy: -207.350707 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -54.149 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: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -633.061170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.061170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.641091 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -164.909 Base-Backbone interact. energy: -1.782 local terms energy: -192.020158 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.447 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -653.833827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.833827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.441080 (E_RNA) where: Base-Base interactions energy: -456.696 where: short stacking energy: -178.668 Base-Backbone interact. energy: -2.143 local terms energy: -195.601453 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -589.693366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602550 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -163.328 Base-Backbone interact. energy: 2.627 local terms energy: -174.831633 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -46.165 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: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -573.549136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168107 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -151.685 Base-Backbone interact. energy: 2.252 local terms energy: -181.092707 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -41.120 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: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -563.863959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203731 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -149.925 Base-Backbone interact. energy: 0.471 local terms energy: -187.455175 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -37.047 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: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -538.101773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.101773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087752 (E_RNA) where: Base-Base interactions energy: -376.492 where: short stacking energy: -128.994 Base-Backbone interact. energy: -2.106 local terms energy: -160.489126 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 0.986 (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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -734.983266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.983266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.799091 (E_RNA) where: Base-Base interactions energy: -507.462 where: short stacking energy: -188.128 Base-Backbone interact. energy: -2.154 local terms energy: -226.183590 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -57.392 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -703.141191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.141191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.097494 (E_RNA) where: Base-Base interactions energy: -499.261 where: short stacking energy: -171.293 Base-Backbone interact. energy: -1.633 local terms energy: -203.203337 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.956 (S_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: -655.976921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.976921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.794460 (E_RNA) where: Base-Base interactions energy: -455.399 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.057 local terms energy: -201.338207 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -47.573 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: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -662.165887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.165887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.708370 (E_RNA) where: Base-Base interactions energy: -470.614 where: short stacking energy: -159.364 Base-Backbone interact. energy: 0.353 local terms energy: -192.447203 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -48.866 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -636.102356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.102356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.332045 (E_RNA) where: Base-Base interactions energy: -449.618 where: short stacking energy: -170.362 Base-Backbone interact. energy: -1.283 local terms energy: -187.431411 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -615.051179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.051179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167249 (E_RNA) where: Base-Base interactions energy: -443.538 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.844 local terms energy: -174.785150 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -615.577716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.577716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.576075 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.787 local terms energy: -184.146166 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -36.319 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -556.635739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.635739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.535818 (E_RNA) where: Base-Base interactions energy: -385.946 where: short stacking energy: -143.448 Base-Backbone interact. energy: 1.232 local terms energy: -173.822039 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -548.917652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462594 (E_RNA) where: Base-Base interactions energy: -377.188 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.242 local terms energy: -172.032623 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -37.030 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -499.173336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.173336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675866 (E_RNA) where: Base-Base interactions energy: -342.145 where: short stacking energy: -117.948 Base-Backbone interact. energy: -2.578 local terms energy: -154.952395 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -35.037 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -737.429549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.429549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.086132 (E_RNA) where: Base-Base interactions energy: -521.279 where: short stacking energy: -183.231 Base-Backbone interact. energy: -1.955 local terms energy: -214.852653 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -57.577 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: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -675.873439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.873439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.309674 (E_RNA) where: Base-Base interactions energy: -465.857 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.899 local terms energy: -209.553609 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.493 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -709.666771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.666771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.146660 (E_RNA) where: Base-Base interactions energy: -503.538 where: short stacking energy: -193.226 Base-Backbone interact. energy: -0.007 local terms energy: -206.601777 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -642.116344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.116344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.408956 (E_RNA) where: Base-Base interactions energy: -464.366 where: short stacking energy: -175.245 Base-Backbone interact. energy: 4.075 local terms energy: -182.117860 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -44.524 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -637.279766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.279766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.492686 (E_RNA) where: Base-Base interactions energy: -464.438 where: short stacking energy: -165.241 Base-Backbone interact. energy: 0.333 local terms energy: -174.387661 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -621.101459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.101459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.179570 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -162.831 Base-Backbone interact. energy: 1.511 local terms energy: -182.601445 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -45.752 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -593.538322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.643352 (E_RNA) where: Base-Base interactions energy: -410.411 where: short stacking energy: -147.250 Base-Backbone interact. energy: 1.613 local terms energy: -186.845385 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -582.410002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.394094 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.250 local terms energy: -184.786484 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -46.063 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: 369 Temperature: 1.300000 Total energy: -555.805068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.805068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640589 (E_RNA) where: Base-Base interactions energy: -386.038 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.712 local terms energy: -169.891359 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -48.985 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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -519.258080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.258080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.569600 (E_RNA) where: Base-Base interactions energy: -374.139 where: short stacking energy: -131.868 Base-Backbone interact. energy: 0.305 local terms energy: -146.735999 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -747.866003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.866003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.708310 (E_RNA) where: Base-Base interactions energy: -516.012 where: short stacking energy: -185.379 Base-Backbone interact. energy: -2.254 local terms energy: -230.443299 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -60.387 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -689.209493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.209493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.583280 (E_RNA) where: Base-Base interactions energy: -481.466 where: short stacking energy: -181.264 Base-Backbone interact. energy: -1.173 local terms energy: -206.944804 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -57.328 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -679.979010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.979010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.351344 (E_RNA) where: Base-Base interactions energy: -473.957 where: short stacking energy: -177.117 Base-Backbone interact. energy: -0.115 local terms energy: -206.278797 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -51.746 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -661.233532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.233532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.895633 (E_RNA) where: Base-Base interactions energy: -473.060 where: short stacking energy: -175.372 Base-Backbone interact. energy: -1.494 local terms energy: -187.341992 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.540 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -643.613939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.613939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.359385 (E_RNA) where: Base-Base interactions energy: -454.189 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.346 local terms energy: -189.823574 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.356 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -618.384849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.384849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.619250 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -165.141 Base-Backbone interact. energy: -2.836 local terms energy: -187.999378 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -47.958 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: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -604.256838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.256838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377888 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.457 local terms energy: -179.113004 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -46.940 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -578.458566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590270 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.555 local terms energy: -166.660311 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -34.278 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -540.411694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004489 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.942 local terms energy: -151.908724 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -33.000 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -524.703374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.447127 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -143.177 Base-Backbone interact. energy: 6.388 local terms energy: -155.218630 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -754.346857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.346857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.980832 (E_RNA) where: Base-Base interactions energy: -525.269 where: short stacking energy: -183.628 Base-Backbone interact. energy: -1.644 local terms energy: -228.068438 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -58.288 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -705.515857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.515857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.961065 (E_RNA) where: Base-Base interactions energy: -487.145 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.468 local terms energy: -218.347930 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -60.950 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: 371 Temperature: 1.000000 Total energy: -682.029419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.029419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.610198 (E_RNA) where: Base-Base interactions energy: -474.140 where: short stacking energy: -183.426 Base-Backbone interact. energy: 0.455 local terms energy: -208.925303 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -55.476 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -677.230212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.230212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.746629 (E_RNA) where: Base-Base interactions energy: -477.530 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.360 local terms energy: -199.855894 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -637.110277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.110277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.920480 (E_RNA) where: Base-Base interactions energy: -452.740 where: short stacking energy: -168.028 Base-Backbone interact. energy: 0.008 local terms energy: -186.188655 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.631 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -597.105987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.907597 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.488 local terms energy: -189.876654 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -39.262 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -585.162975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251166 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -139.706 Base-Backbone interact. energy: -2.667 local terms energy: -190.469038 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 1.088 (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: 371 Temperature: 1.250000 Total energy: -616.871917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.871917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.866133 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -162.617 Base-Backbone interact. energy: 2.642 local terms energy: -186.308288 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -44.400 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -523.351859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.351859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.776849 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -137.159 Base-Backbone interact. energy: 1.077 local terms energy: -158.068754 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.425 (S_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: -549.201854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525677 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -135.615 Base-Backbone interact. energy: -0.846 local terms energy: -180.349697 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -34.955 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: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -745.697100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.697100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.962017 (E_RNA) where: Base-Base interactions energy: -525.966 where: short stacking energy: -194.610 Base-Backbone interact. energy: -1.013 local terms energy: -218.983400 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. 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: -707.177299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.177299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.936146 (E_RNA) where: Base-Base interactions energy: -490.292 where: short stacking energy: -193.981 Base-Backbone interact. energy: 0.195 local terms energy: -217.839167 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -53.589 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -685.621106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.621106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.062957 (E_RNA) where: Base-Base interactions energy: -467.127 where: short stacking energy: -177.513 Base-Backbone interact. energy: 0.958 local terms energy: -219.893654 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -58.551 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -668.056244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.056244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.466366 (E_RNA) where: Base-Base interactions energy: -467.041 where: short stacking energy: -177.801 Base-Backbone interact. energy: 0.160 local terms energy: -201.585190 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -57.889 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -641.795934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.795934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.250617 (E_RNA) where: Base-Base interactions energy: -446.591 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.798 local terms energy: -194.861486 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -45.201 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -594.108006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.466330 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.927 local terms energy: -176.100756 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -40.552 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -594.171743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705287 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -165.359 Base-Backbone interact. energy: 0.731 local terms energy: -174.117877 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -45.622 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -578.652494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243021 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -149.315 Base-Backbone interact. energy: -1.491 local terms energy: -174.562384 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -34.982 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -550.986106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.240858 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.471 local terms energy: -163.430994 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -36.689 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -538.844669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.741308 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -134.943 Base-Backbone interact. energy: 2.528 local terms energy: -168.325409 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -40.306 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -743.418279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.418279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.272098 (E_RNA) where: Base-Base interactions energy: -525.886 where: short stacking energy: -190.329 Base-Backbone interact. energy: -1.822 local terms energy: -216.563692 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -59.262 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -713.885772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.885772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.407392 (E_RNA) where: Base-Base interactions energy: -502.928 where: short stacking energy: -191.262 Base-Backbone interact. energy: -0.396 local terms energy: -211.082769 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -53.171 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -702.456616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.456616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.264752 (E_RNA) where: Base-Base interactions energy: -485.649 where: short stacking energy: -189.755 Base-Backbone interact. energy: 1.066 local terms energy: -218.681622 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -55.519 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -680.357962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.357962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.720936 (E_RNA) where: Base-Base interactions energy: -471.551 where: short stacking energy: -180.296 Base-Backbone interact. energy: -1.053 local terms energy: -208.117012 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -56.150 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: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -643.435038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.435038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.396494 (E_RNA) where: Base-Base interactions energy: -455.684 where: short stacking energy: -180.684 Base-Backbone interact. energy: -0.757 local terms energy: -187.956029 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -607.026336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.256977 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -166.411 Base-Backbone interact. energy: 0.564 local terms energy: -178.464930 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -42.309 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -618.065300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.065300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.436225 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -155.188 Base-Backbone interact. energy: 0.504 local terms energy: -174.904937 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -568.461513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258105 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -137.847 Base-Backbone interact. energy: 0.308 local terms energy: -164.166446 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.797 (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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -554.652454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.652454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381834 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -153.175 Base-Backbone interact. energy: 2.474 local terms energy: -155.616061 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.530 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -530.321051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.321051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.074818 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -135.454 Base-Backbone interact. energy: 2.497 local terms energy: -167.039963 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -43.411 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -730.400074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.400074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.181386 (E_RNA) where: Base-Base interactions energy: -517.340 where: short stacking energy: -188.681 Base-Backbone interact. energy: -0.827 local terms energy: -213.014084 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.781 (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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -712.012831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.012831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.736837 (E_RNA) where: Base-Base interactions energy: -502.785 where: short stacking energy: -185.112 Base-Backbone interact. energy: -0.483 local terms energy: -209.468255 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -61.315 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -709.337424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.337424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.721297 (E_RNA) where: Base-Base interactions energy: -500.104 where: short stacking energy: -182.092 Base-Backbone interact. energy: -0.868 local terms energy: -209.749242 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 1.384 (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: 374 Temperature: 1.050000 Total energy: -671.584857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.584857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.222833 (E_RNA) where: Base-Base interactions energy: -470.281 where: short stacking energy: -186.096 Base-Backbone interact. energy: -0.830 local terms energy: -201.112201 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -52.827 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -644.688816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.688816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.537998 (E_RNA) where: Base-Base interactions energy: -457.243 where: short stacking energy: -172.860 Base-Backbone interact. energy: -1.051 local terms energy: -187.243954 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -43.454 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: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -636.667622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.667622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.668383 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -172.337 Base-Backbone interact. energy: 0.452 local terms energy: -203.029036 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.835 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -571.209329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.209329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849902 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -140.648 Base-Backbone interact. energy: 0.748 local terms energy: -180.151978 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -37.128 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: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -605.487151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.256900 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.299 local terms energy: -190.717874 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -563.608863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.016103 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -144.343 Base-Backbone interact. energy: 2.796 local terms energy: -162.389977 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -539.316436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.316436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.564407 (E_RNA) where: Base-Base interactions energy: -365.571 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.615 local terms energy: -174.378003 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -39.896 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: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -724.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.169891 (E_RNA) where: Base-Base interactions energy: -511.482 where: short stacking energy: -178.791 Base-Backbone interact. energy: -2.499 local terms energy: -211.188735 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -55.423 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: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -718.639333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.639333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.568518 (E_RNA) where: Base-Base interactions energy: -510.258 where: short stacking energy: -201.424 Base-Backbone interact. energy: -0.298 local terms energy: -209.012192 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -698.155064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.155064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.875750 (E_RNA) where: Base-Base interactions energy: -487.756 where: short stacking energy: -184.944 Base-Backbone interact. energy: -1.233 local terms energy: -210.887463 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -58.813 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -675.953180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.953180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.501336 (E_RNA) where: Base-Base interactions energy: -479.103 where: short stacking energy: -164.343 Base-Backbone interact. energy: -2.475 local terms energy: -194.923324 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -648.852653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.852653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.733498 (E_RNA) where: Base-Base interactions energy: -456.924 where: short stacking energy: -157.432 Base-Backbone interact. energy: 0.964 local terms energy: -193.774058 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -40.829 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -611.533637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.533637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959817 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -158.400 Base-Backbone interact. energy: 1.365 local terms energy: -182.902077 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -47.637 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -590.071124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767944 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -156.539 Base-Backbone interact. energy: -1.860 local terms energy: -194.857928 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -42.670 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -615.353542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.353542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.290466 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.688 local terms energy: -179.071496 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -52.007 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -573.991585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247710 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -143.944 Base-Backbone interact. energy: 1.332 local terms energy: -181.638230 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -37.872 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -489.729426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.383443 (E_RNA) where: Base-Base interactions energy: -347.052 where: short stacking energy: -115.602 Base-Backbone interact. energy: -2.258 local terms energy: -142.073907 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -749.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.457085 (E_RNA) where: Base-Base interactions energy: -520.189 where: short stacking energy: -192.073 Base-Backbone interact. energy: -2.218 local terms energy: -228.050750 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -711.378137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.378137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.851684 (E_RNA) where: Base-Base interactions energy: -504.826 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.284 local terms energy: -206.742109 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -53.907 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -690.827119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.827119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.579282 (E_RNA) where: Base-Base interactions energy: -491.026 where: short stacking energy: -179.347 Base-Backbone interact. energy: 0.609 local terms energy: -201.162362 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -54.184 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -674.311450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.336145 (E_RNA) where: Base-Base interactions energy: -480.605 where: short stacking energy: -172.929 Base-Backbone interact. energy: -2.411 local terms energy: -192.320570 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.228 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: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -622.870358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.870358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.266890 (E_RNA) where: Base-Base interactions energy: -433.120 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.541 local terms energy: -190.606072 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -623.101972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.101972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.492371 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -153.382 Base-Backbone interact. energy: -1.267 local terms energy: -190.353646 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -48.922 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -599.236726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.236726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008624 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.340 local terms energy: -178.884738 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -46.171 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -577.115176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185956 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -145.421 Base-Backbone interact. energy: 2.607 local terms energy: -174.271448 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -42.544 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -521.739180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.739180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.480701 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -134.411 Base-Backbone interact. energy: 0.421 local terms energy: -159.382282 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 3.742 (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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -539.111112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.111112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.179328 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -138.892 Base-Backbone interact. energy: 1.592 local terms energy: -174.411680 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -34.505 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -737.516395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.516395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.047028 (E_RNA) where: Base-Base interactions energy: -514.044 where: short stacking energy: -181.199 Base-Backbone interact. energy: -2.359 local terms energy: -221.644082 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -56.093 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -699.557405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.557405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.296816 (E_RNA) where: Base-Base interactions energy: -491.646 where: short stacking energy: -196.695 Base-Backbone interact. energy: 0.109 local terms energy: -208.759729 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -57.545 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -688.846236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.846236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.549951 (E_RNA) where: Base-Base interactions energy: -485.319 where: short stacking energy: -193.214 Base-Backbone interact. energy: -1.907 local terms energy: -203.324281 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -630.283346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.283346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.524281 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -155.996 Base-Backbone interact. energy: 0.969 local terms energy: -189.988356 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -665.525262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.525262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.975704 (E_RNA) where: Base-Base interactions energy: -474.303 where: short stacking energy: -185.955 Base-Backbone interact. energy: -1.837 local terms energy: -189.835455 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.495 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -641.763357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.763357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.070846 (E_RNA) where: Base-Base interactions energy: -451.768 where: short stacking energy: -153.650 Base-Backbone interact. energy: 0.252 local terms energy: -190.555181 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.451 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: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -589.147718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.147718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.657958 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -150.641 Base-Backbone interact. energy: 2.580 local terms energy: -191.003276 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -42.130 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -555.626242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.250367 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -147.438 Base-Backbone interact. energy: 1.074 local terms energy: -187.101894 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -539.107232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.701083 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -132.332 Base-Backbone interact. energy: 5.727 local terms energy: -155.079649 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -31.499 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -539.743921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762964 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.116 local terms energy: -162.123616 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -37.926 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: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -722.825857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.825857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.170710 (E_RNA) where: Base-Base interactions energy: -506.333 where: short stacking energy: -181.362 Base-Backbone interact. energy: 1.095 local terms energy: -217.932640 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. 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: -713.506673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.506673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.796083 (E_RNA) where: Base-Base interactions energy: -502.395 where: short stacking energy: -181.725 Base-Backbone interact. energy: -2.403 local terms energy: -208.998109 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -59.543 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: 378 Temperature: 1.000000 Total energy: -696.945446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.945446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.646982 (E_RNA) where: Base-Base interactions energy: -494.966 where: short stacking energy: -184.271 Base-Backbone interact. energy: -0.033 local terms energy: -202.648299 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.702 (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: 378 Temperature: 1.050000 Total energy: -642.031445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.031445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.829170 (E_RNA) where: Base-Base interactions energy: -449.824 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.159 local terms energy: -192.845663 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -52.195 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -669.595773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.595773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.144902 (E_RNA) where: Base-Base interactions energy: -465.875 where: short stacking energy: -188.570 Base-Backbone interact. energy: -0.572 local terms energy: -203.697746 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -51.082 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -609.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012891 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -158.200 Base-Backbone interact. energy: -1.439 local terms energy: -178.216485 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -44.070 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -628.982396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.982396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.435029 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.830 local terms energy: -190.997186 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -546.746078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.560343 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.861 local terms energy: -160.873321 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -38.001 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -554.767796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356656 (E_RNA) where: Base-Base interactions energy: -382.997 where: short stacking energy: -139.040 Base-Backbone interact. energy: 0.584 local terms energy: -174.943052 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -35.196 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -536.980619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.766058 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -138.529 Base-Backbone interact. energy: 0.639 local terms energy: -154.221877 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -705.630668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.630668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.137833 (E_RNA) where: Base-Base interactions energy: -492.830 where: short stacking energy: -185.644 Base-Backbone interact. energy: -0.034 local terms energy: -213.273793 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -64.835 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: 379 Temperature: 0.950000 Total energy: -715.157188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.157188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.920956 (E_RNA) where: Base-Base interactions energy: -498.958 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.195 local terms energy: -216.768725 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -54.325 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: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -682.744461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.744461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.941981 (E_RNA) where: Base-Base interactions energy: -469.585 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.533 local terms energy: -212.824316 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -46.732 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -664.781783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.781783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.160774 (E_RNA) where: Base-Base interactions energy: -461.487 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.865 local terms energy: -202.807982 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 0.379 (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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -633.963504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.963504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.460156 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -156.563 Base-Backbone interact. energy: 0.390 local terms energy: -184.060642 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -37.152 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -645.363287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.363287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.318009 (E_RNA) where: Base-Base interactions energy: -455.287 where: short stacking energy: -173.437 Base-Backbone interact. energy: -1.029 local terms energy: -190.001594 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -43.585 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: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -591.376016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821051 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -151.048 Base-Backbone interact. energy: -1.511 local terms energy: -174.532387 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -38.210 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -584.144394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.640746 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -136.386 Base-Backbone interact. energy: -0.980 local terms energy: -170.690449 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -40.936 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: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -531.091796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.091796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996267 (E_RNA) where: Base-Base interactions energy: -369.047 where: short stacking energy: -125.108 Base-Backbone interact. energy: 1.166 local terms energy: -164.115014 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -37.832 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: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -545.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.908473 (E_RNA) where: Base-Base interactions energy: -368.458 where: short stacking energy: -137.980 Base-Backbone interact. energy: 0.053 local terms energy: -177.503142 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -40.248 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -729.632816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.632816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.391678 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -184.680 Base-Backbone interact. energy: -1.582 local terms energy: -226.873259 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -57.496 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -705.243238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.243238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.543008 (E_RNA) where: Base-Base interactions energy: -486.892 where: short stacking energy: -186.948 Base-Backbone interact. energy: -0.969 local terms energy: -218.682193 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -57.320 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -669.551766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.551766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.388379 (E_RNA) where: Base-Base interactions energy: -469.462 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.474 local terms energy: -200.452506 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -52.056 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -673.533066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.533066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.008396 (E_RNA) where: Base-Base interactions energy: -478.940 where: short stacking energy: -180.376 Base-Backbone interact. energy: -0.824 local terms energy: -194.244259 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -57.652 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -635.708214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.708214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.344560 (E_RNA) where: Base-Base interactions energy: -461.989 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.384 local terms energy: -173.972272 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.026 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -623.646686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.646686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.942949 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -163.921 Base-Backbone interact. energy: -1.561 local terms energy: -181.544880 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -42.353 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -583.342760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.342760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569477 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.814 local terms energy: -187.313640 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -37.137 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -564.889846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934574 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.109 local terms energy: -167.072804 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -40.436 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: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -557.986174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472474 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -130.803 Base-Backbone interact. energy: -0.032 local terms energy: -170.257480 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -37.779 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: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -525.356876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.356876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060820 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -122.509 Base-Backbone interact. energy: 0.050 local terms energy: -169.469791 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -37.744 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -732.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.260668 (E_RNA) where: Base-Base interactions energy: -508.278 where: short stacking energy: -188.075 Base-Backbone interact. energy: -0.709 local terms energy: -225.273633 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -57.914 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -703.467751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.467751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.086384 (E_RNA) where: Base-Base interactions energy: -491.544 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.560 local terms energy: -211.981991 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -55.970 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -663.193326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.193326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.690512 (E_RNA) where: Base-Base interactions energy: -466.378 where: short stacking energy: -168.745 Base-Backbone interact. energy: 0.642 local terms energy: -197.954700 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -40.267 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -647.580767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.580767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.713488 (E_RNA) where: Base-Base interactions energy: -457.223 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.313 local terms energy: -191.178090 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -48.256 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -640.655892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.655892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.289472 (E_RNA) where: Base-Base interactions energy: -457.164 where: short stacking energy: -167.927 Base-Backbone interact. energy: -1.082 local terms energy: -184.044014 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -44.675 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -611.154462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.829046 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -165.366 Base-Backbone interact. energy: -1.391 local terms energy: -195.489753 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -53.689 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: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -597.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392297 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -160.580 Base-Backbone interact. energy: -1.033 local terms energy: -179.669298 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -53.626 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -560.316850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658729 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -148.477 Base-Backbone interact. energy: 2.387 local terms energy: -174.041955 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.342 (S_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: 381 Temperature: 1.300000 Total energy: -566.848531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785805 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -151.941 Base-Backbone interact. energy: 0.768 local terms energy: -175.078244 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -543.450835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100788 (E_RNA) where: Base-Base interactions energy: -379.031 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.810 local terms energy: -164.259759 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -38.261 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: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -748.282096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.282096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.546017 (E_RNA) where: Base-Base interactions energy: -513.509 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.826 local terms energy: -234.210934 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -63.373 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -685.657115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.657115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.089248 (E_RNA) where: Base-Base interactions energy: -463.433 where: short stacking energy: -169.926 Base-Backbone interact. energy: -2.135 local terms energy: -220.520750 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -56.923 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -683.870769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.870769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.064647 (E_RNA) where: Base-Base interactions energy: -481.866 where: short stacking energy: -178.902 Base-Backbone interact. energy: -1.324 local terms energy: -201.874891 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -49.073 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -661.049991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.049991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.574750 (E_RNA) where: Base-Base interactions energy: -460.968 where: short stacking energy: -181.365 Base-Backbone interact. energy: -1.578 local terms energy: -199.028151 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -50.195 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -624.784894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.784894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.850105 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -172.682 Base-Backbone interact. energy: -2.788 local terms energy: -170.915069 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -48.866 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -591.054038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010251 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -155.567 Base-Backbone interact. energy: -1.133 local terms energy: -190.633310 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -597.238321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.238321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107699 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.870 local terms energy: -192.121851 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -48.501 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -565.012498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.288849 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.913 local terms energy: -161.967668 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.407 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -568.070765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692718 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -139.241 Base-Backbone interact. energy: -1.163 local terms energy: -183.240596 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -44.012 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -527.332633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.332633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755426 (E_RNA) where: Base-Base interactions energy: -368.498 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.455 local terms energy: -163.802167 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -737.733208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.733208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.964077 (E_RNA) where: Base-Base interactions energy: -505.957 where: short stacking energy: -183.176 Base-Backbone interact. energy: -1.958 local terms energy: -230.048947 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -61.282 Dist. restrs. and SS energy: 0.231 (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: 383 Temperature: 0.950000 Total energy: -687.561775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.561775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.543008 (E_RNA) where: Base-Base interactions energy: -476.656 where: short stacking energy: -190.605 Base-Backbone interact. energy: -0.626 local terms energy: -211.261106 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -58.586 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -697.819286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.819286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.243828 (E_RNA) where: Base-Base interactions energy: -483.521 where: short stacking energy: -182.991 Base-Backbone interact. energy: -0.367 local terms energy: -214.356493 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.425 (S_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: 383 Temperature: 1.050000 Total energy: -680.981038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.981038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.975435 (E_RNA) where: Base-Base interactions energy: -487.519 where: short stacking energy: -169.379 Base-Backbone interact. energy: 0.609 local terms energy: -195.065263 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -46.245 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: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -619.061860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.061860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.420910 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -159.423 Base-Backbone interact. energy: -2.099 local terms energy: -190.029527 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -45.572 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -607.582383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.582383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.045783 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -161.346 Base-Backbone interact. energy: -1.949 local terms energy: -190.938327 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -45.935 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -607.447847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.447847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781747 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.658 local terms energy: -183.886681 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -38.697 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -556.460462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.460462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553454 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.661 local terms energy: -170.224280 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -37.227 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -533.271502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.271502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331255 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.588 local terms energy: -152.347680 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.780 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -521.712386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.712386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.356706 (E_RNA) where: Base-Base interactions energy: -367.885 where: short stacking energy: -131.385 Base-Backbone interact. energy: -1.542 local terms energy: -153.929615 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -32.851 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: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -728.308214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.308214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.120887 (E_RNA) where: Base-Base interactions energy: -508.949 where: short stacking energy: -188.385 Base-Backbone interact. energy: -1.881 local terms energy: -218.290937 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -64.268 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -686.441217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.441217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.332648 (E_RNA) where: Base-Base interactions energy: -472.093 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.624 local terms energy: -214.615737 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -55.084 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -696.700686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.700686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.965543 (E_RNA) where: Base-Base interactions energy: -482.328 where: short stacking energy: -180.373 Base-Backbone interact. energy: -1.158 local terms energy: -213.479358 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.265 (S_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: 384 Temperature: 1.050000 Total energy: -665.592420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.592420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.997379 (E_RNA) where: Base-Base interactions energy: -460.848 where: short stacking energy: -180.546 Base-Backbone interact. energy: -0.439 local terms energy: -205.709507 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -51.078 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: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -625.472156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.472156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.169061 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -145.947 Base-Backbone interact. energy: 0.715 local terms energy: -190.934477 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -46.346 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -608.967075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.711302 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -157.265 Base-Backbone interact. energy: 0.906 local terms energy: -177.818985 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -42.365 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -595.256103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.026230 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.526 local terms energy: -166.126052 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.770 (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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -558.282326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.282326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691335 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -140.957 Base-Backbone interact. energy: -2.992 local terms energy: -168.322471 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 1.409 (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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -563.021619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.021619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455204 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.661 local terms energy: -169.868169 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -37.449 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -537.427644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.757498 (E_RNA) where: Base-Base interactions energy: -385.272 where: short stacking energy: -143.634 Base-Backbone interact. energy: 3.966 local terms energy: -157.451253 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 1.330 (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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -714.967122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.967122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.919743 (E_RNA) where: Base-Base interactions energy: -501.105 where: short stacking energy: -182.316 Base-Backbone interact. energy: -0.138 local terms energy: -214.675815 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -59.641 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -697.351529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.351529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.653229 (E_RNA) where: Base-Base interactions energy: -470.931 where: short stacking energy: -176.676 Base-Backbone interact. energy: -0.863 local terms energy: -225.859705 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -53.528 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -664.788737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.788737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.129147 (E_RNA) where: Base-Base interactions energy: -463.231 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.269 local terms energy: -201.629624 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -50.618 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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -631.525969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.525969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.296135 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -169.249 Base-Backbone interact. energy: -2.922 local terms energy: -187.618587 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.770 (S_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: 385 Temperature: 1.100000 Total energy: -649.705477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.705477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.261122 (E_RNA) where: Base-Base interactions energy: -453.180 where: short stacking energy: -167.308 Base-Backbone interact. energy: -1.006 local terms energy: -196.075164 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -45.757 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: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -615.467284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.467284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.443809 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.672 local terms energy: -196.133483 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.977 (S_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: 385 Temperature: 1.200000 Total energy: -587.002908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379193 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -148.378 Base-Backbone interact. energy: 0.565 local terms energy: -175.332357 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 4.376 (S_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: -573.187367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.187367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477305 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.512 local terms energy: -178.241414 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -39.397 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -556.349289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.349289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585573 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.638 local terms energy: -162.122604 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -38.974 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -542.714613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742692 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -149.222 Base-Backbone interact. energy: 6.442 local terms energy: -172.201376 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -43.837 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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -728.227834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.227834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.843786 (E_RNA) where: Base-Base interactions energy: -500.248 where: short stacking energy: -181.529 Base-Backbone interact. energy: -2.601 local terms energy: -225.995305 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -59.974 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -679.521277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.521277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.646751 (E_RNA) where: Base-Base interactions energy: -477.772 where: short stacking energy: -175.359 Base-Backbone interact. energy: -0.833 local terms energy: -201.042227 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.125 (S_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: 386 Temperature: 1.000000 Total energy: -684.212997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.212997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.688049 (E_RNA) where: Base-Base interactions energy: -469.046 where: short stacking energy: -187.712 Base-Backbone interact. energy: -1.739 local terms energy: -213.902991 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -58.120 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: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -638.676057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.676057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.772498 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -183.404 Base-Backbone interact. energy: -0.458 local terms energy: -204.045653 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -54.549 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -630.667823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.667823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.007978 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.267 local terms energy: -182.975407 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -46.587 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -638.331657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.331657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.618314 (E_RNA) where: Base-Base interactions energy: -450.522 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.433 local terms energy: -188.662622 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -46.594 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -596.751845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500834 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.556 local terms energy: -193.967224 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.728 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -554.886913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738467 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -136.494 Base-Backbone interact. energy: 0.771 local terms energy: -170.906731 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -40.818 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -537.097443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.097443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.746165 (E_RNA) where: Base-Base interactions energy: -377.636 where: short stacking energy: -145.131 Base-Backbone interact. energy: 3.627 local terms energy: -163.737479 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.919 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -538.840277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.860903 (E_RNA) where: Base-Base interactions energy: -379.992 where: short stacking energy: -150.008 Base-Backbone interact. energy: -1.304 local terms energy: -158.564905 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -41.978 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -738.156922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.156922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.561037 (E_RNA) where: Base-Base interactions energy: -504.650 where: short stacking energy: -186.062 Base-Backbone interact. energy: -1.614 local terms energy: -233.296683 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -62.878 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -692.476242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.476242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.860825 (E_RNA) where: Base-Base interactions energy: -471.639 where: short stacking energy: -181.125 Base-Backbone interact. energy: 2.010 local terms energy: -223.231794 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -53.426 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -693.875346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.875346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.086228 (E_RNA) where: Base-Base interactions energy: -482.101 where: short stacking energy: -186.704 Base-Backbone interact. energy: -1.790 local terms energy: -211.194644 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -53.833 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -643.158557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.158557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.452302 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -173.723 Base-Backbone interact. energy: -1.073 local terms energy: -195.560855 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -43.444 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -621.266119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.266119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.185700 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.459 local terms energy: -180.504583 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.291 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -599.925348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295186 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.562 local terms energy: -184.710375 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -44.123 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: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -566.093497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.093497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114153 (E_RNA) where: Base-Base interactions energy: -389.620 where: short stacking energy: -150.633 Base-Backbone interact. energy: -1.011 local terms energy: -176.482871 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -39.922 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -561.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348203 (E_RNA) where: Base-Base interactions energy: -385.114 where: short stacking energy: -154.190 Base-Backbone interact. energy: -1.111 local terms energy: -176.122525 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -43.297 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: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -540.243635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.243635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.703114 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -140.879 Base-Backbone interact. energy: -1.018 local terms energy: -154.349737 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -34.052 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -511.324420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.324420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.180088 (E_RNA) where: Base-Base interactions energy: -358.548 where: short stacking energy: -131.042 Base-Backbone interact. energy: 0.040 local terms energy: -153.672315 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -36.774 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -733.091729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.091729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.350085 (E_RNA) where: Base-Base interactions energy: -513.620 where: short stacking energy: -194.696 Base-Backbone interact. energy: 0.462 local terms energy: -220.192586 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -63.755 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -681.196681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.196681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.077473 (E_RNA) where: Base-Base interactions energy: -479.004 where: short stacking energy: -183.079 Base-Backbone interact. energy: 0.559 local terms energy: -203.633062 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -52.132 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -677.733699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.733699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.326276 (E_RNA) where: Base-Base interactions energy: -471.543 where: short stacking energy: -181.038 Base-Backbone interact. energy: -0.941 local terms energy: -205.841743 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -51.816 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: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -653.586634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.586634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.287743 (E_RNA) where: Base-Base interactions energy: -455.414 where: short stacking energy: -166.895 Base-Backbone interact. energy: 0.376 local terms energy: -199.249253 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -40.805 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -628.788208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.788208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.283078 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.371 local terms energy: -190.888034 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -52.622 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: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -636.463518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.463518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.576711 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -161.370 Base-Backbone interact. energy: 1.607 local terms energy: -194.819459 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -47.639 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -574.071433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131066 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.845 local terms energy: -176.281360 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -45.696 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -582.126860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007128 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -146.873 Base-Backbone interact. energy: -2.335 local terms energy: -176.763244 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -38.103 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -543.816072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674106 (E_RNA) where: Base-Base interactions energy: -377.219 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.254 local terms energy: -167.200991 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -40.042 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -530.290174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.319637 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.274 local terms energy: -166.642312 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -36.914 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: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -729.883205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.883205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.867228 (E_RNA) where: Base-Base interactions energy: -514.607 where: short stacking energy: -192.877 Base-Backbone interact. energy: -2.210 local terms energy: -214.050662 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -59.682 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -684.542444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.542444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.359949 (E_RNA) where: Base-Base interactions energy: -472.804 where: short stacking energy: -187.662 Base-Backbone interact. energy: 0.991 local terms energy: -213.547427 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -52.628 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: 389 Temperature: 1.000000 Total energy: -676.063239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.063239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.964160 (E_RNA) where: Base-Base interactions energy: -476.491 where: short stacking energy: -177.667 Base-Backbone interact. energy: 3.119 local terms energy: -203.591807 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -56.773 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: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -644.024497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.024497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.819813 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.503 local terms energy: -211.418478 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -618.067323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.067323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.865001 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -167.442 Base-Backbone interact. energy: -1.287 local terms energy: -183.859352 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -44.777 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -607.909763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.909763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392693 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -166.081 Base-Backbone interact. energy: 1.457 local terms energy: -180.848325 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -45.165 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -578.829970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210052 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.302 local terms energy: -182.450608 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -46.131 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -582.152971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719139 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.976 local terms energy: -178.293677 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -41.016 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -540.518737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.736750 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -142.500 Base-Backbone interact. energy: -1.109 local terms energy: -168.467376 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -38.010 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -537.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408344 (E_RNA) where: Base-Base interactions energy: -357.938 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.155 local terms energy: -180.315344 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -38.858 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -736.593159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.593159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.750787 (E_RNA) where: Base-Base interactions energy: -518.494 where: short stacking energy: -186.674 Base-Backbone interact. energy: -0.918 local terms energy: -218.339466 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -63.382 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: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -697.908012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.908012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.069073 (E_RNA) where: Base-Base interactions energy: -483.390 where: short stacking energy: -199.547 Base-Backbone interact. energy: -1.456 local terms energy: -213.223426 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -58.171 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -667.348167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.348167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.237265 (E_RNA) where: Base-Base interactions energy: -473.161 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.838 local terms energy: -194.238261 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -49.687 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -646.710836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.710836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.253811 (E_RNA) where: Base-Base interactions energy: -458.138 where: short stacking energy: -175.777 Base-Backbone interact. energy: -1.045 local terms energy: -188.070948 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.541 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -636.647649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.647649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.327907 (E_RNA) where: Base-Base interactions energy: -450.957 where: short stacking energy: -169.305 Base-Backbone interact. energy: 2.205 local terms energy: -188.575611 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -45.490 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -626.177022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.177022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.493818 (E_RNA) where: Base-Base interactions energy: -452.697 where: short stacking energy: -155.837 Base-Backbone interact. energy: 3.609 local terms energy: -177.405456 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -42.159 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -587.634767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.793920 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -149.187 Base-Backbone interact. energy: 3.775 local terms energy: -176.597981 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.159 (S_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: 390 Temperature: 1.250000 Total energy: -560.791281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293080 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.440 local terms energy: -173.923813 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -40.503 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: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -537.781308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.781308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404116 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -145.637 Base-Backbone interact. energy: 0.515 local terms energy: -179.689070 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -33.337 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -521.985045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.985045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.315144 (E_RNA) where: Base-Base interactions energy: -354.295 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.793 local terms energy: -168.226883 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 1.330 (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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -732.175530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.175530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.590097 (E_RNA) where: Base-Base interactions energy: -510.338 where: short stacking energy: -175.181 Base-Backbone interact. energy: -1.565 local terms energy: -220.687220 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -63.795 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -694.068262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.068262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.867622 (E_RNA) where: Base-Base interactions energy: -480.875 where: short stacking energy: -192.809 Base-Backbone interact. energy: -0.468 local terms energy: -213.524259 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -56.576 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -683.973925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.973925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.735691 (E_RNA) where: Base-Base interactions energy: -461.401 where: short stacking energy: -176.537 Base-Backbone interact. energy: 1.114 local terms energy: -224.448624 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -52.950 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -643.824219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.824219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.157853 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -163.537 Base-Backbone interact. energy: -1.124 local terms energy: -203.413032 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -44.685 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -626.674334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.674334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.124654 (E_RNA) where: Base-Base interactions energy: -446.235 where: short stacking energy: -172.994 Base-Backbone interact. energy: 0.134 local terms energy: -181.024042 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -46.533 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -624.897115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.897115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.711083 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -172.771 Base-Backbone interact. energy: -2.008 local terms energy: -184.690221 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.526 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -570.716136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.716136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.202005 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -153.201 Base-Backbone interact. energy: 0.898 local terms energy: -164.446495 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -37.883 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -566.956395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.306817 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -147.839 Base-Backbone interact. energy: -1.659 local terms energy: -181.835292 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -42.024 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -525.697932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332995 (E_RNA) where: Base-Base interactions energy: -356.115 where: short stacking energy: -139.934 Base-Backbone interact. energy: -1.428 local terms energy: -168.789828 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -36.189 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -528.902974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.902974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.503878 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -125.166 Base-Backbone interact. energy: 1.756 local terms energy: -161.896456 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.601 (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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -744.510988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.510988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.851584 (E_RNA) where: Base-Base interactions energy: -525.721 where: short stacking energy: -192.963 Base-Backbone interact. energy: -1.580 local terms energy: -217.550061 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -59.259 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -670.286484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.286484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.791642 (E_RNA) where: Base-Base interactions energy: -471.762 where: short stacking energy: -172.154 Base-Backbone interact. energy: -1.065 local terms energy: -197.964949 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -52.256 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: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -695.051972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.051972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.539018 (E_RNA) where: Base-Base interactions energy: -469.199 where: short stacking energy: -177.021 Base-Backbone interact. energy: -0.135 local terms energy: -226.204194 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -55.719 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -641.644198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.644198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.038931 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.573 local terms energy: -198.626974 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -45.416 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -654.364804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.364804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.813073 (E_RNA) where: Base-Base interactions energy: -452.159 where: short stacking energy: -182.115 Base-Backbone interact. energy: -0.409 local terms energy: -202.244468 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.397 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: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -624.720201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.720201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.502459 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -164.919 Base-Backbone interact. energy: -1.140 local terms energy: -192.971711 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -46.427 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -577.166680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.788282 (E_RNA) where: Base-Base interactions energy: -404.940 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.757 local terms energy: -172.091876 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -44.270 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -575.800124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044256 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.523 local terms energy: -171.729965 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -37.771 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -539.135191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.135191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.942638 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -131.086 Base-Backbone interact. energy: -1.817 local terms energy: -151.052417 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -31.923 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: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -527.112259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.112259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.637734 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -132.521 Base-Backbone interact. energy: 1.216 local terms energy: -149.065095 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -42.212 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -739.716527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.716527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.005138 (E_RNA) where: Base-Base interactions energy: -522.563 where: short stacking energy: -202.690 Base-Backbone interact. energy: -2.463 local terms energy: -215.979669 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -61.289 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -693.655879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.655879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.346629 (E_RNA) where: Base-Base interactions energy: -485.652 where: short stacking energy: -182.392 Base-Backbone interact. energy: -1.585 local terms energy: -207.109796 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -55.946 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -681.443052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.443052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.610473 (E_RNA) where: Base-Base interactions energy: -472.874 where: short stacking energy: -178.990 Base-Backbone interact. energy: -0.233 local terms energy: -209.503776 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -52.565 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -653.556532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.556532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.153106 (E_RNA) where: Base-Base interactions energy: -454.683 where: short stacking energy: -174.727 Base-Backbone interact. energy: 0.851 local terms energy: -200.321488 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -50.700 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -645.848907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.848907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.287621 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -173.200 Base-Backbone interact. energy: -2.146 local terms energy: -199.962609 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.883 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -622.590201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.590201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.236090 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.976 local terms energy: -192.429996 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -44.579 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -600.282701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722314 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.572 local terms energy: -184.743741 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -42.121 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -567.850631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.850631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834511 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -152.272 Base-Backbone interact. energy: 1.509 local terms energy: -182.118963 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -39.018 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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -542.818027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132776 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.658 local terms energy: -162.927744 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -513.862944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.862944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.893818 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -125.183 Base-Backbone interact. energy: 3.935 local terms energy: -158.483281 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -705.448635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.448635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.415868 (E_RNA) where: Base-Base interactions energy: -481.759 where: short stacking energy: -188.881 Base-Backbone interact. energy: 2.785 local terms energy: -227.442295 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -715.628030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.628030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.038660 (E_RNA) where: Base-Base interactions energy: -490.177 where: short stacking energy: -174.233 Base-Backbone interact. energy: -3.012 local terms energy: -222.849431 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -59.063 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -680.386775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.745311 (E_RNA) where: Base-Base interactions energy: -468.716 where: short stacking energy: -183.907 Base-Backbone interact. energy: -0.905 local terms energy: -211.124645 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -50.378 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -699.162549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.162549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.366990 (E_RNA) where: Base-Base interactions energy: -480.196 where: short stacking energy: -189.620 Base-Backbone interact. energy: -2.944 local terms energy: -217.227055 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -57.420 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -639.570772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.570772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.666499 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -176.177 Base-Backbone interact. energy: -1.381 local terms energy: -190.781178 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -46.054 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -624.350960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.350960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.792219 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.952 local terms energy: -198.924638 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 1.441 (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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -604.336136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.952905 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.469 local terms energy: -187.293467 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -40.293 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -551.700024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.700024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.613164 (E_RNA) where: Base-Base interactions energy: -381.999 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.696 local terms energy: -169.918765 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -39.206 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -555.154635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902737 (E_RNA) where: Base-Base interactions energy: -384.470 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.411 local terms energy: -171.021196 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -44.265 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -535.050337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.050337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.896668 (E_RNA) where: Base-Base interactions energy: -383.884 where: short stacking energy: -136.023 Base-Backbone interact. energy: -2.735 local terms energy: -149.276932 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -41.515 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -716.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.068651 (E_RNA) where: Base-Base interactions energy: -490.882 where: short stacking energy: -187.993 Base-Backbone interact. energy: 0.291 local terms energy: -226.477905 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -59.177 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: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -719.880892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.880892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.084759 (E_RNA) where: Base-Base interactions energy: -506.636 where: short stacking energy: -195.550 Base-Backbone interact. energy: -2.404 local terms energy: -211.045139 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -64.357 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -682.771049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.771049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.569601 (E_RNA) where: Base-Base interactions energy: -480.576 where: short stacking energy: -190.914 Base-Backbone interact. energy: -2.211 local terms energy: -200.783017 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -53.584 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -672.503846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.503846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.110291 (E_RNA) where: Base-Base interactions energy: -466.862 where: short stacking energy: -168.460 Base-Backbone interact. energy: 0.812 local terms energy: -209.060104 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -52.866 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -657.349471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.349471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.109445 (E_RNA) where: Base-Base interactions energy: -466.307 where: short stacking energy: -178.193 Base-Backbone interact. energy: 3.688 local terms energy: -195.490498 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -53.451 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -617.239397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.239397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.394902 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.351 local terms energy: -200.630824 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 1.156 (S_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: 395 Temperature: 1.200000 Total energy: -605.445195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458591 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -155.535 Base-Backbone interact. energy: 0.375 local terms energy: -191.688154 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -39.932 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -576.582649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309207 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.542 local terms energy: -183.424276 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -40.183 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -543.523879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.876794 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -137.189 Base-Backbone interact. energy: -1.956 local terms energy: -152.139445 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -33.856 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -560.212788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004569 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.554 local terms energy: -163.580813 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -45.516 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -706.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.951341 (E_RNA) where: Base-Base interactions energy: -499.387 where: short stacking energy: -193.227 Base-Backbone interact. energy: -0.813 local terms energy: -206.751558 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -52.656 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -710.915555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.915555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.929302 (E_RNA) where: Base-Base interactions energy: -504.112 where: short stacking energy: -176.996 Base-Backbone interact. energy: -3.136 local terms energy: -204.681800 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -63.366 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: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -696.833037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.833037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.078602 (E_RNA) where: Base-Base interactions energy: -507.905 where: short stacking energy: -184.140 Base-Backbone interact. energy: 3.041 local terms energy: -192.215269 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -681.414314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.414314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.272501 (E_RNA) where: Base-Base interactions energy: -469.019 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.501 local terms energy: -212.752464 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -58.539 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -688.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.219831 (E_RNA) where: Base-Base interactions energy: -492.221 where: short stacking energy: -175.441 Base-Backbone interact. energy: 3.705 local terms energy: -200.703276 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -49.545 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -618.369933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.369933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.142751 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -168.158 Base-Backbone interact. energy: -1.503 local terms energy: -193.850822 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -50.341 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: 396 Temperature: 1.200000 Total energy: -579.138107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755482 (E_RNA) where: Base-Base interactions energy: -396.821 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.679 local terms energy: -182.255520 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -44.988 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -557.242433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473198 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -140.129 Base-Backbone interact. energy: -0.867 local terms energy: -170.715568 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -37.998 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -571.648419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.648419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479589 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.213 local terms energy: -175.365515 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -41.031 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -539.108990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.108990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.624848 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -150.159 Base-Backbone interact. energy: -1.203 local terms energy: -146.488601 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -718.575702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.575702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.936787 (E_RNA) where: Base-Base interactions energy: -499.920 where: short stacking energy: -188.140 Base-Backbone interact. energy: -0.587 local terms energy: -218.429954 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -58.826 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: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -701.470655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.470655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.610368 (E_RNA) where: Base-Base interactions energy: -493.283 where: short stacking energy: -176.785 Base-Backbone interact. energy: -3.241 local terms energy: -206.085805 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -56.422 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -646.990565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.990565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.633763 (E_RNA) where: Base-Base interactions energy: -460.159 where: short stacking energy: -163.494 Base-Backbone interact. energy: 0.608 local terms energy: -188.082394 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -41.284 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -675.161423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.161423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.424916 (E_RNA) where: Base-Base interactions energy: -475.225 where: short stacking energy: -178.859 Base-Backbone interact. energy: -1.265 local terms energy: -199.934963 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -53.630 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -624.521077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.521077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.944464 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -175.303 Base-Backbone interact. energy: -2.025 local terms energy: -182.897969 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -43.687 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: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -609.729595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.729595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.124187 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -157.983 Base-Backbone interact. energy: -1.495 local terms energy: -197.647746 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -54.164 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -586.572721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439616 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -155.231 Base-Backbone interact. energy: 0.481 local terms energy: -183.887973 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -46.882 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -585.168322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.586533 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.003 local terms energy: -180.436382 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -598.733174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530143 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.913 local terms energy: -186.042015 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -531.134659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.974540 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -133.262 Base-Backbone interact. energy: 2.075 local terms energy: -160.390209 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -34.247 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -725.868438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.868438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.642884 (E_RNA) where: Base-Base interactions energy: -508.847 where: short stacking energy: -196.911 Base-Backbone interact. energy: -1.037 local terms energy: -217.759258 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -60.782 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -710.557895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.557895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.124552 (E_RNA) where: Base-Base interactions energy: -495.612 where: short stacking energy: -187.144 Base-Backbone interact. energy: 0.265 local terms energy: -215.777386 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -58.908 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: 398 Temperature: 1.000000 Total energy: -693.580899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.580899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.652371 (E_RNA) where: Base-Base interactions energy: -488.697 where: short stacking energy: -171.020 Base-Backbone interact. energy: -1.328 local terms energy: -204.627331 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -48.786 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -663.071137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.071137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.208730 (E_RNA) where: Base-Base interactions energy: -468.762 where: short stacking energy: -177.209 Base-Backbone interact. energy: -1.162 local terms energy: -193.284615 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -624.161677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.161677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.831417 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.227 local terms energy: -186.346885 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 1.670 (S_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: 398 Temperature: 1.150000 Total energy: -588.944748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410858 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -154.260 Base-Backbone interact. energy: 1.036 local terms energy: -190.486117 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -47.950 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: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -582.406812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.284224 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.513 local terms energy: -178.752001 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -40.916 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -571.620822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675982 (E_RNA) where: Base-Base interactions energy: -396.448 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.239 local terms energy: -175.989117 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 1.055 (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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -527.918767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347554 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -144.168 Base-Backbone interact. energy: 0.628 local terms energy: -155.195766 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -546.474558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.474558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096721 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -141.381 Base-Backbone interact. energy: -1.180 local terms energy: -154.715001 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -42.888 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -723.732034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.732034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.571933 (E_RNA) where: Base-Base interactions energy: -499.083 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.900 local terms energy: -224.588396 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -63.331 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -715.860594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.860594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.264485 (E_RNA) where: Base-Base interactions energy: -512.045 where: short stacking energy: -183.611 Base-Backbone interact. energy: -0.960 local terms energy: -204.259161 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -51.976 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -683.835995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.835995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.136640 (E_RNA) where: Base-Base interactions energy: -474.641 where: short stacking energy: -183.976 Base-Backbone interact. energy: -0.984 local terms energy: -209.511833 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -56.967 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -639.397673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.397673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.972297 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -171.715 Base-Backbone interact. energy: -1.436 local terms energy: -198.994675 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -53.462 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -646.175204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.175204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.032204 (E_RNA) where: Base-Base interactions energy: -453.432 where: short stacking energy: -162.637 Base-Backbone interact. energy: 1.728 local terms energy: -195.327968 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -48.502 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -617.787613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.787613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.358844 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.462 local terms energy: -177.975011 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -45.671 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -545.668236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.668236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380320 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.318 local terms energy: -159.983395 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -40.741 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -577.875412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.875412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474749 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.930 local terms energy: -176.186134 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -44.128 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: 399 Temperature: 1.300000 Total energy: -551.881638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.116545 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.528 local terms energy: -157.767369 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -32.875 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -542.804083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.804083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927591 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.670 local terms energy: -172.676971 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 2.124 (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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -737.421608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.421608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.586505 (E_RNA) where: Base-Base interactions energy: -524.952 where: short stacking energy: -181.264 Base-Backbone interact. energy: -0.148 local terms energy: -214.486340 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -57.099 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -704.940656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.940656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.275484 (E_RNA) where: Base-Base interactions energy: -498.961 where: short stacking energy: -178.115 Base-Backbone interact. energy: -0.437 local terms energy: -205.877822 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -55.472 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -696.033502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.033502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.585004 (E_RNA) where: Base-Base interactions energy: -470.857 where: short stacking energy: -180.028 Base-Backbone interact. energy: -1.499 local terms energy: -224.229852 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -56.391 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -645.826361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.826361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.630274 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -168.261 Base-Backbone interact. energy: -1.820 local terms energy: -205.299688 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -646.881273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.881273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.990792 (E_RNA) where: Base-Base interactions energy: -453.612 where: short stacking energy: -176.418 Base-Backbone interact. energy: -2.586 local terms energy: -191.792634 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.977 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -624.250594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.250594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.457830 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.358 local terms energy: -198.571953 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 1.207 (S_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: 400 Temperature: 1.200000 Total energy: -580.173103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266341 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -151.030 Base-Backbone interact. energy: -1.973 local terms energy: -171.125272 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -40.228 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -550.359251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.359251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.139245 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -142.395 Base-Backbone interact. energy: 0.654 local terms energy: -173.914142 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -35.055 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: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -541.280677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.280677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.543554 (E_RNA) where: Base-Base interactions energy: -374.520 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.105 local terms energy: -169.918762 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -37.987 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -538.558531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261754 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -151.621 Base-Backbone interact. energy: 4.729 local terms energy: -163.626539 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -40.970 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -738.682034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.682034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.614319 (E_RNA) where: Base-Base interactions energy: -526.119 where: short stacking energy: -175.957 Base-Backbone interact. energy: -2.874 local terms energy: -210.620904 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -53.500 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -698.719022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.719022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.353801 (E_RNA) where: Base-Base interactions energy: -499.551 where: short stacking energy: -185.323 Base-Backbone interact. energy: 0.219 local terms energy: -200.021614 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -52.398 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -701.583826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.583826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.217368 (E_RNA) where: Base-Base interactions energy: -481.092 where: short stacking energy: -182.564 Base-Backbone interact. energy: -0.051 local terms energy: -221.075257 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -60.377 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -656.074459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.074459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.392766 (E_RNA) where: Base-Base interactions energy: -457.511 where: short stacking energy: -178.324 Base-Backbone interact. energy: -0.629 local terms energy: -198.253426 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -54.319 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -629.325228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.325228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.478294 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -154.805 Base-Backbone interact. energy: -1.432 local terms energy: -192.469649 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 2.153 (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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -616.507826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.507826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.151309 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -154.601 Base-Backbone interact. energy: -2.227 local terms energy: -181.905390 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -609.400323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.400323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.229799 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -168.577 Base-Backbone interact. energy: 0.094 local terms energy: -177.917335 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.829 (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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -557.245049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979695 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -140.924 Base-Backbone interact. energy: 2.526 local terms energy: -174.917759 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -534.385591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.385591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.185623 (E_RNA) where: Base-Base interactions energy: -370.595 where: short stacking energy: -146.401 Base-Backbone interact. energy: 0.762 local terms energy: -166.352574 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -37.756 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -567.699438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488040 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -153.193 Base-Backbone interact. energy: 0.913 local terms energy: -175.683744 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -43.999 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -701.954039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.954039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.095503 (E_RNA) where: Base-Base interactions energy: -491.924 where: short stacking energy: -179.078 Base-Backbone interact. energy: 0.989 local terms energy: -212.160433 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -51.010 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -729.454434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.454434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.099794 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -187.532 Base-Backbone interact. energy: -2.125 local terms energy: -217.452328 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -60.461 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -684.355582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.355582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.941478 (E_RNA) where: Base-Base interactions energy: -488.494 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.744 local terms energy: -195.703600 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -48.477 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -680.920824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.920824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.570893 (E_RNA) where: Base-Base interactions energy: -473.360 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.998 local terms energy: -207.212437 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -48.860 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: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -645.772391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.772391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.312870 (E_RNA) where: Base-Base interactions energy: -461.760 where: short stacking energy: -165.786 Base-Backbone interact. energy: -1.853 local terms energy: -182.699700 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.459 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -612.768465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.768465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.401479 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -157.175 Base-Backbone interact. energy: 3.052 local terms energy: -177.963940 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -41.021 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -597.648700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430212 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.078 local terms energy: -193.712941 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -37.812 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: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -532.284452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.132563 (E_RNA) where: Base-Base interactions energy: -360.880 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.508 local terms energy: -172.744136 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -562.973768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450881 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.304 local terms energy: -174.847538 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -494.332819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.332819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.678460 (E_RNA) where: Base-Base interactions energy: -342.897 where: short stacking energy: -123.646 Base-Backbone interact. energy: -2.827 local terms energy: -149.955133 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -28.005 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: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -696.018955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.018955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.648447 (E_RNA) where: Base-Base interactions energy: -488.331 where: short stacking energy: -183.874 Base-Backbone interact. energy: -1.464 local terms energy: -206.854144 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -52.473 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -721.801059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.801059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.355170 (E_RNA) where: Base-Base interactions energy: -502.562 where: short stacking energy: -180.531 Base-Backbone interact. energy: -1.666 local terms energy: -218.126990 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -60.763 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: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -687.222795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.222795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.167115 (E_RNA) where: Base-Base interactions energy: -491.173 where: short stacking energy: -191.894 Base-Backbone interact. energy: -1.345 local terms energy: -195.649035 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.387 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -661.636094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.636094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.984958 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.358 local terms energy: -192.763132 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: 0.349 (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: 403 Temperature: 1.100000 Total energy: -653.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.473560 (E_RNA) where: Base-Base interactions energy: -457.482 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.170 local terms energy: -196.821625 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.936 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -608.982693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.982693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.531367 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -169.767 Base-Backbone interact. energy: -1.568 local terms energy: -168.798372 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -48.450 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -561.035748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749896 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.838 local terms energy: -171.239779 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -29.487 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -561.945993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.945993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264455 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.473 local terms energy: -164.927776 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.168 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -516.554321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.554321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.367887 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -144.451 Base-Backbone interact. energy: 0.207 local terms energy: -147.267698 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -34.342 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -520.036592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.036592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.526706 (E_RNA) where: Base-Base interactions energy: -364.425 where: short stacking energy: -129.156 Base-Backbone interact. energy: 0.552 local terms energy: -157.653681 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -29.049 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -736.649657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.649657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.824787 (E_RNA) where: Base-Base interactions energy: -528.842 where: short stacking energy: -188.336 Base-Backbone interact. energy: -2.293 local terms energy: -205.689470 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -59.491 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: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -710.482976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.482976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.496135 (E_RNA) where: Base-Base interactions energy: -515.293 where: short stacking energy: -177.846 Base-Backbone interact. energy: -0.747 local terms energy: -195.456427 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.942 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -686.753476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.753476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.362722 (E_RNA) where: Base-Base interactions energy: -483.345 where: short stacking energy: -182.447 Base-Backbone interact. energy: -1.376 local terms energy: -202.642140 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.609 (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: 404 Temperature: 1.050000 Total energy: -679.775060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.775060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.638719 (E_RNA) where: Base-Base interactions energy: -490.893 where: short stacking energy: -179.351 Base-Backbone interact. energy: 2.039 local terms energy: -191.784633 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -45.223 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -654.623169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.469829 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -177.640 Base-Backbone interact. energy: 0.756 local terms energy: -208.083802 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -54.138 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: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -633.591697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.591697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.459765 (E_RNA) where: Base-Base interactions energy: -454.934 where: short stacking energy: -168.911 Base-Backbone interact. energy: -1.083 local terms energy: -178.443425 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -46.821 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: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -578.015622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279979 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -155.330 Base-Backbone interact. energy: 2.096 local terms energy: -182.459472 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 1.264 (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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -572.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754824 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.184 local terms energy: -174.802750 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -47.372 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -541.924449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.567973 (E_RNA) where: Base-Base interactions energy: -376.833 where: short stacking energy: -139.090 Base-Backbone interact. energy: 1.631 local terms energy: -168.366043 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -36.495 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -541.803884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.803884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.590477 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -142.498 Base-Backbone interact. energy: 0.256 local terms energy: -150.532521 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -44.262 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -740.860234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.860234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.231450 (E_RNA) where: Base-Base interactions energy: -527.784 where: short stacking energy: -196.540 Base-Backbone interact. energy: -0.198 local terms energy: -213.250173 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -61.319 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: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -706.524235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.524235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.309395 (E_RNA) where: Base-Base interactions energy: -495.395 where: short stacking energy: -183.874 Base-Backbone interact. energy: -0.028 local terms energy: -211.885907 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -55.571 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -689.238559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.238559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.341798 (E_RNA) where: Base-Base interactions energy: -479.399 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.795 local terms energy: -209.147426 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -649.600779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.467989 (E_RNA) where: Base-Base interactions energy: -464.444 where: short stacking energy: -173.639 Base-Backbone interact. energy: 1.918 local terms energy: -188.941523 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 1.867 (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: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -637.044917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.044917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.486756 (E_RNA) where: Base-Base interactions energy: -447.584 where: short stacking energy: -167.130 Base-Backbone interact. energy: 1.677 local terms energy: -191.579664 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.671 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -613.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.596012 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.699 local terms energy: -188.285596 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -43.895 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: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -602.376818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.309656 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -171.779 Base-Backbone interact. energy: 0.814 local terms energy: -181.350102 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -47.097 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -552.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237293 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -150.605 Base-Backbone interact. energy: 4.454 local terms energy: -171.924608 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -546.456371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.456371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654637 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -143.162 Base-Backbone interact. energy: 0.948 local terms energy: -145.011288 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 1.198 (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: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -525.440992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.440992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.509518 (E_RNA) where: Base-Base interactions energy: -363.290 where: short stacking energy: -129.263 Base-Backbone interact. energy: -1.292 local terms energy: -162.928158 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 2.069 (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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -721.699159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.699159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.110549 (E_RNA) where: Base-Base interactions energy: -521.257 where: short stacking energy: -202.497 Base-Backbone interact. energy: 4.288 local terms energy: -205.141826 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -53.509 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -730.524791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.524791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.077522 (E_RNA) where: Base-Base interactions energy: -516.812 where: short stacking energy: -189.470 Base-Backbone interact. energy: -1.856 local terms energy: -213.409818 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -56.495 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -694.957943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.957943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.860819 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -181.220 Base-Backbone interact. energy: -1.631 local terms energy: -199.852319 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -54.713 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -662.200968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.200968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.820589 (E_RNA) where: Base-Base interactions energy: -470.572 where: short stacking energy: -165.044 Base-Backbone interact. energy: -1.402 local terms energy: -191.847009 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -646.226913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.226913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.422130 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -180.873 Base-Backbone interact. energy: -1.047 local terms energy: -207.003645 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -57.722 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -585.969446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.969446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000951 (E_RNA) where: Base-Base interactions energy: -405.459 where: short stacking energy: -146.690 Base-Backbone interact. energy: 0.606 local terms energy: -182.148317 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -40.724 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -624.609921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.609921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.099928 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -164.561 Base-Backbone interact. energy: 2.064 local terms energy: -199.416509 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -550.566732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.566732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442206 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.678 local terms energy: -175.110087 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -40.397 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -564.807314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272485 (E_RNA) where: Base-Base interactions energy: -395.176 where: short stacking energy: -145.017 Base-Backbone interact. energy: -1.416 local terms energy: -168.679898 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -36.964 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -521.557641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331486 (E_RNA) where: Base-Base interactions energy: -369.023 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.738 local terms energy: -152.570683 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -32.791 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: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -718.716302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.716302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.793442 (E_RNA) where: Base-Base interactions energy: -502.283 where: short stacking energy: -186.606 Base-Backbone interact. energy: -0.387 local terms energy: -217.123941 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -727.791196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.791196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.324682 (E_RNA) where: Base-Base interactions energy: -518.696 where: short stacking energy: -185.303 Base-Backbone interact. energy: -2.693 local terms energy: -206.935230 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -58.696 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -692.338301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.338301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.596460 (E_RNA) where: Base-Base interactions energy: -490.412 where: short stacking energy: -185.999 Base-Backbone interact. energy: 0.294 local terms energy: -202.478912 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -50.231 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -666.599383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.599383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.217421 (E_RNA) where: Base-Base interactions energy: -456.527 where: short stacking energy: -179.763 Base-Backbone interact. energy: -0.954 local terms energy: -209.737061 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -55.448 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -636.891093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.891093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.840617 (E_RNA) where: Base-Base interactions energy: -454.483 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.467 local terms energy: -182.890129 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -602.895656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671144 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.933 local terms energy: -182.967329 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -43.413 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -598.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677809 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -152.924 Base-Backbone interact. energy: 2.412 local terms energy: -181.546247 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.700 (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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -584.099534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.446782 (E_RNA) where: Base-Base interactions energy: -399.624 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.170 local terms energy: -184.652949 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -536.624061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453155 (E_RNA) where: Base-Base interactions energy: -386.946 where: short stacking energy: -147.944 Base-Backbone interact. energy: 0.191 local terms energy: -150.697796 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.829 (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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -501.713907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.713907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.678684 (E_RNA) where: Base-Base interactions energy: -347.553 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.474 local terms energy: -156.652177 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -34.748 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -707.839198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.839198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.364520 (E_RNA) where: Base-Base interactions energy: -500.443 where: short stacking energy: -184.624 Base-Backbone interact. energy: -0.751 local terms energy: -208.171506 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -52.233 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: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -714.236716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.236716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.754680 (E_RNA) where: Base-Base interactions energy: -493.621 where: short stacking energy: -181.387 Base-Backbone interact. energy: 1.539 local terms energy: -222.672932 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -60.919 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -715.365675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.365675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.850615 (E_RNA) where: Base-Base interactions energy: -507.936 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.208 local terms energy: -207.707198 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -53.857 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -655.864771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.864771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.105458 (E_RNA) where: Base-Base interactions energy: -450.443 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.890 local terms energy: -205.772714 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -641.343733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.343733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.800293 (E_RNA) where: Base-Base interactions energy: -459.659 where: short stacking energy: -169.577 Base-Backbone interact. energy: 2.967 local terms energy: -185.108479 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -594.671480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.369307 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.699 local terms energy: -188.256673 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -40.028 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -595.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483636 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -150.584 Base-Backbone interact. energy: -1.066 local terms energy: -180.444660 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -44.667 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -556.529196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348653 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.425 local terms energy: -182.715048 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -543.463603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410470 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -134.411 Base-Backbone interact. energy: 3.330 local terms energy: -170.828051 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -36.427 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -547.900731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.900731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.493342 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.312 local terms energy: -166.772482 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -38.441 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -706.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.929228 (E_RNA) where: Base-Base interactions energy: -491.406 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.877 local terms energy: -214.646059 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -49.231 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -742.452938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.452938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.845437 (E_RNA) where: Base-Base interactions energy: -528.311 where: short stacking energy: -184.687 Base-Backbone interact. energy: -1.516 local terms energy: -213.018837 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -54.572 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -700.139592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.139592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.792391 (E_RNA) where: Base-Base interactions energy: -499.257 where: short stacking energy: -180.476 Base-Backbone interact. energy: -1.335 local terms energy: -200.200447 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -56.608 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: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -654.495822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.495822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.237635 (E_RNA) where: Base-Base interactions energy: -451.666 where: short stacking energy: -168.022 Base-Backbone interact. energy: 1.052 local terms energy: -204.624035 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -47.399 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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -659.266110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.266110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.802536 (E_RNA) where: Base-Base interactions energy: -457.884 where: short stacking energy: -176.749 Base-Backbone interact. energy: -1.849 local terms energy: -200.070170 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.536 (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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -625.804632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.804632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.729844 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.165 local terms energy: -176.152797 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -53.864 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -593.019982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.490167 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.182 local terms energy: -168.297805 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -42.151 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -554.212905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.212905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293763 (E_RNA) where: Base-Base interactions energy: -379.626 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.262 local terms energy: -174.406218 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -547.277427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.277427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491276 (E_RNA) where: Base-Base interactions energy: -366.002 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.215 local terms energy: -182.274490 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 1.214 (S_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: -519.340447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.414573 (E_RNA) where: Base-Base interactions energy: -373.990 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.408 local terms energy: -146.016309 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -33.311 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -749.033678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.033678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.640241 (E_RNA) where: Base-Base interactions energy: -527.993 where: short stacking energy: -178.288 Base-Backbone interact. energy: -2.448 local terms energy: -219.199563 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -722.998595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.998595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.354969 (E_RNA) where: Base-Base interactions energy: -511.509 where: short stacking energy: -183.476 Base-Backbone interact. energy: 0.313 local terms energy: -212.159000 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -57.604 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -680.778679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.778679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.791376 (E_RNA) where: Base-Base interactions energy: -461.337 where: short stacking energy: -177.851 Base-Backbone interact. energy: 0.148 local terms energy: -221.602563 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -630.772609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.772609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.131370 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -155.479 Base-Backbone interact. energy: 2.961 local terms energy: -189.433341 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -43.042 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -629.662631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.662631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.562504 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -165.577 Base-Backbone interact. energy: -1.513 local terms energy: -184.696780 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.248 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: 410 Temperature: 1.150000 Total energy: -655.725430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.725430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.420153 (E_RNA) where: Base-Base interactions energy: -450.819 where: short stacking energy: -164.416 Base-Backbone interact. energy: -1.445 local terms energy: -204.156242 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -44.878 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -619.564849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.564849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.616150 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -168.910 Base-Backbone interact. energy: 0.525 local terms energy: -192.735519 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -48.173 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -550.294820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431106 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.454 local terms energy: -152.384819 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -538.061416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.061416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.486575 (E_RNA) where: Base-Base interactions energy: -363.172 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.226 local terms energy: -175.088754 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.425 (S_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: 410 Temperature: 1.350000 Total energy: -515.666401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.666401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.117617 (E_RNA) where: Base-Base interactions energy: -356.884 where: short stacking energy: -137.366 Base-Backbone interact. energy: -1.654 local terms energy: -161.580368 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 4.451 (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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -734.038986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.038986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.173735 (E_RNA) where: Base-Base interactions energy: -499.776 where: short stacking energy: -182.802 Base-Backbone interact. energy: 1.099 local terms energy: -235.496939 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -58.306 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -736.133489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.133489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.747585 (E_RNA) where: Base-Base interactions energy: -515.113 where: short stacking energy: -183.618 Base-Backbone interact. energy: 1.061 local terms energy: -222.695541 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -60.936 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -688.412070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.412070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.105872 (E_RNA) where: Base-Base interactions energy: -492.097 where: short stacking energy: -182.503 Base-Backbone interact. energy: -1.786 local terms energy: -195.222667 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -48.922 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -674.445892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.445892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.836294 (E_RNA) where: Base-Base interactions energy: -472.901 where: short stacking energy: -187.701 Base-Backbone interact. energy: 1.920 local terms energy: -203.854950 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.967 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -643.559386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.559386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.000603 (E_RNA) where: Base-Base interactions energy: -441.626 where: short stacking energy: -171.966 Base-Backbone interact. energy: -1.320 local terms energy: -201.054139 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -45.044 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: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -633.610003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.610003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.849278 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.026 local terms energy: -198.502000 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 1.239 (S_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: 411 Temperature: 1.200000 Total energy: -609.396679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.396679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605861 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -158.558 Base-Backbone interact. energy: -1.487 local terms energy: -187.555449 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -40.884 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -526.901705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.901705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.465813 (E_RNA) where: Base-Base interactions energy: -358.499 where: short stacking energy: -136.891 Base-Backbone interact. energy: -1.210 local terms energy: -167.756974 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -35.226 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -517.971897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.971897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369786 (E_RNA) where: Base-Base interactions energy: -360.500 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.438 local terms energy: -158.432149 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -31.944 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -531.918182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.918182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.342172 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -117.932 Base-Backbone interact. energy: 0.777 local terms energy: -154.962590 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -26.508 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: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -720.712414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.712414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.372774 (E_RNA) where: Base-Base interactions energy: -490.722 where: short stacking energy: -187.983 Base-Backbone interact. energy: -1.999 local terms energy: -228.652198 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -59.986 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -716.584760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.584760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.414601 (E_RNA) where: Base-Base interactions energy: -516.957 where: short stacking energy: -173.616 Base-Backbone interact. energy: -1.718 local terms energy: -198.739002 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -53.485 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: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -672.875400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.875400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.008945 (E_RNA) where: Base-Base interactions energy: -482.302 where: short stacking energy: -166.653 Base-Backbone interact. energy: 0.566 local terms energy: -192.272592 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 1.134 (S_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: 412 Temperature: 1.050000 Total energy: -665.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.731707 (E_RNA) where: Base-Base interactions energy: -461.432 where: short stacking energy: -173.592 Base-Backbone interact. energy: 2.739 local terms energy: -207.038621 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -614.926617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.926617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.544223 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -157.883 Base-Backbone interact. energy: -1.322 local terms energy: -189.125876 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -44.320 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -617.765793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.765793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.137492 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -156.461 Base-Backbone interact. energy: -1.188 local terms energy: -180.359756 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -45.421 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -591.646154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.985653 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.470 local terms energy: -183.520993 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -46.682 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: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -550.967612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.777685 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.830 local terms energy: -174.170721 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -36.700 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: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -545.057624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807548 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -155.250 Base-Backbone interact. energy: -1.031 local terms energy: -168.894463 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.146 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -525.335289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.335289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.627509 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -124.980 Base-Backbone interact. energy: -0.843 local terms energy: -155.635299 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -31.550 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: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -716.419078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.419078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.021188 (E_RNA) where: Base-Base interactions energy: -497.865 where: short stacking energy: -185.016 Base-Backbone interact. energy: -1.824 local terms energy: -219.331678 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -55.858 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -731.808402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.808402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.403760 (E_RNA) where: Base-Base interactions energy: -510.286 where: short stacking energy: -183.098 Base-Backbone interact. energy: -0.060 local terms energy: -222.057987 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -53.114 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -668.950049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.950049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.465701 (E_RNA) where: Base-Base interactions energy: -464.786 where: short stacking energy: -177.661 Base-Backbone interact. energy: -1.064 local terms energy: -203.615664 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.516 (S_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: 413 Temperature: 1.050000 Total energy: -665.502205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.502205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.051328 (E_RNA) where: Base-Base interactions energy: -475.160 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.949 local terms energy: -189.942798 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -48.264 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -643.708887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.708887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.437035 (E_RNA) where: Base-Base interactions energy: -460.234 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.857 local terms energy: -183.346051 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -45.238 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -612.375628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.375628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.690254 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.758 local terms energy: -185.040845 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -602.947265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.947265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035530 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.461 local terms energy: -184.910060 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 6.088 (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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -561.834012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.837113 (E_RNA) where: Base-Base interactions energy: -382.802 where: short stacking energy: -153.028 Base-Backbone interact. energy: 1.003 local terms energy: -181.038085 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -47.983 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: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -564.581391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758172 (E_RNA) where: Base-Base interactions energy: -370.934 where: short stacking energy: -148.543 Base-Backbone interact. energy: -1.057 local terms energy: -193.766531 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -40.680 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -516.188306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.197263 (E_RNA) where: Base-Base interactions energy: -373.823 where: short stacking energy: -129.119 Base-Backbone interact. energy: -1.350 local terms energy: -142.024186 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -28.902 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -728.615938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.615938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.735573 (E_RNA) where: Base-Base interactions energy: -509.197 where: short stacking energy: -174.504 Base-Backbone interact. energy: 0.787 local terms energy: -221.326027 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -696.343358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.343358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.642218 (E_RNA) where: Base-Base interactions energy: -502.023 where: short stacking energy: -179.075 Base-Backbone interact. energy: -0.172 local terms energy: -195.447587 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -52.580 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -676.974268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.974268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.522722 (E_RNA) where: Base-Base interactions energy: -467.298 where: short stacking energy: -174.141 Base-Backbone interact. energy: 0.363 local terms energy: -210.588596 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -658.544488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.544488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.933901 (E_RNA) where: Base-Base interactions energy: -463.979 where: short stacking energy: -175.295 Base-Backbone interact. energy: -1.742 local terms energy: -193.213351 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -48.237 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -639.961266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.961266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.064649 (E_RNA) where: Base-Base interactions energy: -449.654 where: short stacking energy: -180.980 Base-Backbone interact. energy: -1.020 local terms energy: -190.390195 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -49.590 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -633.744599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.744599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.970188 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -164.444 Base-Backbone interact. energy: 2.294 local terms energy: -192.506859 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -45.317 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -614.794172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.794172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.374413 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.695 local terms energy: -184.105728 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.677 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -577.066879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.066879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319838 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -144.390 Base-Backbone interact. energy: -1.602 local terms energy: -191.944659 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -36.660 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -544.930963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.930963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894763 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -139.973 Base-Backbone interact. energy: -1.141 local terms energy: -176.549215 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -526.144905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939011 (E_RNA) where: Base-Base interactions energy: -354.028 where: short stacking energy: -132.084 Base-Backbone interact. energy: -1.255 local terms energy: -173.656329 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -41.299 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -727.293388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.293388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.616487 (E_RNA) where: Base-Base interactions energy: -507.022 where: short stacking energy: -191.220 Base-Backbone interact. energy: -2.632 local terms energy: -218.962871 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -56.435 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -690.156653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.156653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.961424 (E_RNA) where: Base-Base interactions energy: -475.585 where: short stacking energy: -181.722 Base-Backbone interact. energy: -1.032 local terms energy: -214.344261 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -60.475 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: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -668.205521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.205521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.580151 (E_RNA) where: Base-Base interactions energy: -468.718 where: short stacking energy: -188.044 Base-Backbone interact. energy: -0.793 local terms energy: -199.069402 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -56.118 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: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -663.499862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.499862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.637179 (E_RNA) where: Base-Base interactions energy: -471.339 where: short stacking energy: -167.000 Base-Backbone interact. energy: 2.584 local terms energy: -194.882458 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.137 (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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -637.617925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.617925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.705333 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.117 local terms energy: -205.285405 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -48.438 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -634.066975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.066975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.758741 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -155.230 Base-Backbone interact. energy: -2.027 local terms energy: -178.036351 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 1.692 (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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -593.224753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724983 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -151.758 Base-Backbone interact. energy: 0.643 local terms energy: -172.045907 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. 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: -582.861621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490305 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -146.373 Base-Backbone interact. energy: -1.556 local terms energy: -200.254145 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -46.145 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -577.242895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034255 (E_RNA) where: Base-Base interactions energy: -419.550 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.797 local terms energy: -157.686987 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -38.777 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: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -531.589411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.589411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234364 (E_RNA) where: Base-Base interactions energy: -372.124 where: short stacking energy: -137.069 Base-Backbone interact. energy: 1.558 local terms energy: -161.668596 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -38.206 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -720.277071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.277071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.907604 (E_RNA) where: Base-Base interactions energy: -499.970 where: short stacking energy: -185.801 Base-Backbone interact. energy: 0.177 local terms energy: -221.115212 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -56.399 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -695.441928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.441928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.032205 (E_RNA) where: Base-Base interactions energy: -480.109 where: short stacking energy: -190.380 Base-Backbone interact. energy: -2.323 local terms energy: -214.601026 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -57.071 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -684.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.478815 (E_RNA) where: Base-Base interactions energy: -483.864 where: short stacking energy: -183.096 Base-Backbone interact. energy: -0.706 local terms energy: -200.909030 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -54.543 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: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -684.262960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.262960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.572116 (E_RNA) where: Base-Base interactions energy: -490.092 where: short stacking energy: -188.130 Base-Backbone interact. energy: 2.832 local terms energy: -197.312259 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -662.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.597148 (E_RNA) where: Base-Base interactions energy: -458.457 where: short stacking energy: -168.524 Base-Backbone interact. energy: -1.411 local terms energy: -202.729006 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -49.319 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -640.941874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.941874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383655 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -168.284 Base-Backbone interact. energy: 0.070 local terms energy: -197.132343 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 1.442 (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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -623.547938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.547938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.479264 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -164.856 Base-Backbone interact. energy: -1.183 local terms energy: -181.142717 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -45.371 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -593.918628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257241 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.488 local terms energy: -166.981908 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.339 (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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -515.504164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.184910 (E_RNA) where: Base-Base interactions energy: -358.481 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.793 local terms energy: -157.910481 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 1.681 (S_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: -540.612968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.612968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501806 (E_RNA) where: Base-Base interactions energy: -361.281 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.419 local terms energy: -182.801672 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -40.589 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -710.248780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.248780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.631673 (E_RNA) where: Base-Base interactions energy: -496.249 where: short stacking energy: -179.673 Base-Backbone interact. energy: -1.073 local terms energy: -213.309389 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -51.201 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -683.096456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.096456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.274088 (E_RNA) where: Base-Base interactions energy: -471.106 where: short stacking energy: -172.029 Base-Backbone interact. energy: 1.010 local terms energy: -214.178318 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -54.966 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -689.048430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.048430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.289652 (E_RNA) where: Base-Base interactions energy: -481.670 where: short stacking energy: -186.762 Base-Backbone interact. energy: -1.732 local terms energy: -205.888224 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -53.507 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: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -649.899710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.899710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.661111 (E_RNA) where: Base-Base interactions energy: -468.766 where: short stacking energy: -183.367 Base-Backbone interact. energy: -0.452 local terms energy: -181.443414 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.194 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -643.564388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.564388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.756739 (E_RNA) where: Base-Base interactions energy: -448.129 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.875 local terms energy: -195.751977 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -51.373 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -602.716953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572987 (E_RNA) where: Base-Base interactions energy: -414.038 where: short stacking energy: -151.041 Base-Backbone interact. energy: -1.392 local terms energy: -189.142674 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -42.510 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -600.288601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893204 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -163.017 Base-Backbone interact. energy: 1.263 local terms energy: -180.244453 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -42.459 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -583.350421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.350421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378006 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -148.217 Base-Backbone interact. energy: 1.857 local terms energy: -176.475066 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -44.633 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -527.928839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.928839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.057195 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.214 local terms energy: -153.218212 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -34.558 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -556.143808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521332 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.821 local terms energy: -156.786609 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -36.941 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -714.661047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.661047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.405998 (E_RNA) where: Base-Base interactions energy: -495.324 where: short stacking energy: -191.564 Base-Backbone interact. energy: -0.080 local terms energy: -221.001889 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -50.711 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -691.962599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.962599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.995764 (E_RNA) where: Base-Base interactions energy: -494.003 where: short stacking energy: -180.804 Base-Backbone interact. energy: 0.800 local terms energy: -199.793576 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 1.033 (S_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: 418 Temperature: 1.000000 Total energy: -653.504755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.504755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.152648 (E_RNA) where: Base-Base interactions energy: -447.927 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.565 local terms energy: -205.660437 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -53.257 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -654.558529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.558529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.361895 (E_RNA) where: Base-Base interactions energy: -451.768 where: short stacking energy: -180.312 Base-Backbone interact. energy: 1.812 local terms energy: -205.406225 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -52.172 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -663.266785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.266785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.291329 (E_RNA) where: Base-Base interactions energy: -459.298 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.101 local terms energy: -204.892342 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -58.152 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -604.200327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615680 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.007 local terms energy: -190.094485 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -41.446 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: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -590.327739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675345 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.982 local terms energy: -186.388065 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 1.348 (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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -577.791124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317059 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.158 local terms energy: -170.310404 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. 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: -563.177967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472485 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.359 local terms energy: -162.840816 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -549.845824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.388522 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -145.563 Base-Backbone interact. energy: -1.612 local terms energy: -171.660723 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -43.792 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -714.896166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.896166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.131111 (E_RNA) where: Base-Base interactions energy: -492.226 where: short stacking energy: -174.159 Base-Backbone interact. energy: -1.708 local terms energy: -222.197492 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -57.053 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -714.869879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.869879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.117292 (E_RNA) where: Base-Base interactions energy: -503.105 where: short stacking energy: -180.567 Base-Backbone interact. energy: 1.403 local terms energy: -213.415760 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.247 (S_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: 419 Temperature: 1.000000 Total energy: -652.977055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.977055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.193416 (E_RNA) where: Base-Base interactions energy: -449.598 where: short stacking energy: -174.667 Base-Backbone interact. energy: -0.629 local terms energy: -202.966576 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -54.604 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -681.655159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.655159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.118474 (E_RNA) where: Base-Base interactions energy: -469.240 where: short stacking energy: -168.858 Base-Backbone interact. energy: -1.303 local terms energy: -211.575411 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -56.241 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: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -661.915383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.915383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.929618 (E_RNA) where: Base-Base interactions energy: -458.048 where: short stacking energy: -169.854 Base-Backbone interact. energy: -1.540 local terms energy: -203.340979 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -54.198 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -606.207797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405830 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -158.620 Base-Backbone interact. energy: 0.946 local terms energy: -187.620634 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -38.798 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -605.685729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440154 (E_RNA) where: Base-Base interactions energy: -432.440 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.771 local terms energy: -173.228548 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.754 (S_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: 419 Temperature: 1.250000 Total energy: -567.752085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.752085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246957 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -149.659 Base-Backbone interact. energy: -1.298 local terms energy: -165.720342 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.987 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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -554.638438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045195 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -156.494 Base-Backbone interact. energy: 0.819 local terms energy: -164.082172 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -511.710003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.710003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.489270 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -135.369 Base-Backbone interact. energy: -1.246 local terms energy: -137.866604 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -26.964 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: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -729.644677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.644677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.021609 (E_RNA) where: Base-Base interactions energy: -508.751 where: short stacking energy: -190.114 Base-Backbone interact. energy: -1.375 local terms energy: -219.895498 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -715.518418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.518418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.645879 (E_RNA) where: Base-Base interactions energy: -510.894 where: short stacking energy: -186.849 Base-Backbone interact. energy: -0.244 local terms energy: -205.508241 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -55.396 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: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -696.923392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.923392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.993699 (E_RNA) where: Base-Base interactions energy: -488.227 where: short stacking energy: -192.140 Base-Backbone interact. energy: -1.364 local terms energy: -208.403480 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -57.604 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: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -660.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.232030 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.142 local terms energy: -215.243982 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 2.726 (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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -643.906168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.906168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.640401 (E_RNA) where: Base-Base interactions energy: -455.569 where: short stacking energy: -165.772 Base-Backbone interact. energy: -1.717 local terms energy: -187.354364 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -45.762 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -615.355218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.355218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.995741 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.905 local terms energy: -182.770826 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -41.472 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -605.983030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.983030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.259857 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -164.231 Base-Backbone interact. energy: -1.106 local terms energy: -180.047613 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -51.911 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -568.881427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022449 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -142.601 Base-Backbone interact. energy: -1.594 local terms energy: -168.824311 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.141 (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: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -565.479878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707256 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -154.094 Base-Backbone interact. energy: 0.326 local terms energy: -177.423307 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -43.904 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: 420 Temperature: 1.350000 Total energy: -530.227958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.227958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127861 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -144.346 Base-Backbone interact. energy: -1.438 local terms energy: -152.857506 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -37.770 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -728.735910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.735910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.350905 (E_RNA) where: Base-Base interactions energy: -508.829 where: short stacking energy: -186.374 Base-Backbone interact. energy: -1.276 local terms energy: -219.245960 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -58.099 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -695.369769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.369769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.917010 (E_RNA) where: Base-Base interactions energy: -481.542 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.506 local terms energy: -214.869102 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -56.286 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -679.128533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.128533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.163429 (E_RNA) where: Base-Base interactions energy: -481.578 where: short stacking energy: -180.229 Base-Backbone interact. energy: -0.281 local terms energy: -198.304055 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -51.111 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -682.154474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.154474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.464144 (E_RNA) where: Base-Base interactions energy: -474.683 where: short stacking energy: -194.712 Base-Backbone interact. energy: 0.176 local terms energy: -208.957093 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -61.712 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -642.273994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.273994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.490741 (E_RNA) where: Base-Base interactions energy: -458.119 where: short stacking energy: -167.497 Base-Backbone interact. energy: 0.040 local terms energy: -185.411811 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -615.841863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.841863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.120146 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -165.332 Base-Backbone interact. energy: -1.939 local terms energy: -184.070311 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -47.943 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: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -592.361091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428579 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.380 local terms energy: -170.329119 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -38.621 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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -557.927297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.927297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484241 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -140.559 Base-Backbone interact. energy: -1.104 local terms energy: -168.081518 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -37.676 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -562.797428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.864575 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.412 local terms energy: -169.632995 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -40.525 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: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -500.992724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.992724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.283089 (E_RNA) where: Base-Base interactions energy: -332.452 where: short stacking energy: -125.124 Base-Backbone interact. energy: -1.010 local terms energy: -168.820925 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -34.483 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -725.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.977117 (E_RNA) where: Base-Base interactions energy: -513.752 where: short stacking energy: -179.561 Base-Backbone interact. energy: -2.346 local terms energy: -209.879276 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -50.940 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: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -713.787108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.787108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.045241 (E_RNA) where: Base-Base interactions energy: -505.378 where: short stacking energy: -180.822 Base-Backbone interact. energy: -2.132 local terms energy: -207.535566 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -54.987 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -685.449430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.449430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.535648 (E_RNA) where: Base-Base interactions energy: -474.132 where: short stacking energy: -188.855 Base-Backbone interact. energy: -0.269 local terms energy: -212.134892 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 1.086 (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: 422 Temperature: 1.050000 Total energy: -668.722837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.722837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.312100 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -181.147 Base-Backbone interact. energy: -1.076 local terms energy: -204.323727 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -48.410 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -655.117061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.117061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.948409 (E_RNA) where: Base-Base interactions energy: -450.187 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.046 local terms energy: -205.715705 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -53.617 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -613.595803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.595803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.952895 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -161.321 Base-Backbone interact. energy: -1.232 local terms energy: -193.275080 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -42.017 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -598.947770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.947770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437824 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.306 local terms energy: -169.872404 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -43.062 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -606.223664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371227 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.954 local terms energy: -187.105824 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 1.148 (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: 422 Temperature: 1.300000 Total energy: -539.288098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.288098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.390114 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -144.901 Base-Backbone interact. energy: -1.706 local terms energy: -171.150970 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -34.465 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -499.015428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.135589 (E_RNA) where: Base-Base interactions energy: -345.241 where: short stacking energy: -127.413 Base-Backbone interact. energy: -1.131 local terms energy: -154.763342 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -28.260 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -713.755884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.755884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.109891 (E_RNA) where: Base-Base interactions energy: -488.614 where: short stacking energy: -184.239 Base-Backbone interact. energy: -2.146 local terms energy: -223.349411 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -51.258 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -697.274453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.274453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.502482 (E_RNA) where: Base-Base interactions energy: -485.934 where: short stacking energy: -187.961 Base-Backbone interact. energy: -2.162 local terms energy: -210.407040 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -689.856524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.856524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.637800 (E_RNA) where: Base-Base interactions energy: -477.014 where: short stacking energy: -164.292 Base-Backbone interact. energy: -1.668 local terms energy: -211.955557 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -657.272395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.272395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.091277 (E_RNA) where: Base-Base interactions energy: -467.575 where: short stacking energy: -179.546 Base-Backbone interact. energy: -1.607 local terms energy: -189.909387 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 1.819 (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: 423 Temperature: 1.100000 Total energy: -645.715692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.715692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.585028 (E_RNA) where: Base-Base interactions energy: -461.338 where: short stacking energy: -170.830 Base-Backbone interact. energy: 3.060 local terms energy: -188.306827 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -42.995 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -587.261781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.261781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125026 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -144.154 Base-Backbone interact. energy: -1.410 local terms energy: -180.966660 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -45.827 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -636.311560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.311560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.483125 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -174.993 Base-Backbone interact. energy: -1.071 local terms energy: -200.068338 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.172 (S_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: 423 Temperature: 1.250000 Total energy: -557.987043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.987043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581132 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.961 local terms energy: -177.479180 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -37.745 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -541.128833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526722 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -135.829 Base-Backbone interact. energy: 1.835 local terms energy: -181.978735 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -37.363 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -522.319388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.319388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.739754 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -134.164 Base-Backbone interact. energy: 5.294 local terms energy: -171.544750 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -41.893 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -713.720379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.720379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.375231 (E_RNA) where: Base-Base interactions energy: -498.311 where: short stacking energy: -196.534 Base-Backbone interact. energy: -2.393 local terms energy: -213.671545 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -55.384 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: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -695.157750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.966137 (E_RNA) where: Base-Base interactions energy: -483.076 where: short stacking energy: -167.944 Base-Backbone interact. energy: 0.233 local terms energy: -214.123543 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -52.343 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -695.201989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.201989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.017438 (E_RNA) where: Base-Base interactions energy: -489.483 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.492 local terms energy: -206.042301 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -55.263 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: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -658.538822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.538822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.774577 (E_RNA) where: Base-Base interactions energy: -468.322 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.831 local terms energy: -189.622422 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.585 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -596.127970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604857 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.541 local terms energy: -178.081943 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -40.753 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -613.186689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.186689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.392996 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.535 local terms energy: -180.914865 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -45.487 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -576.141064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149594 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -138.834 Base-Backbone interact. energy: -1.255 local terms energy: -167.571413 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -42.719 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: 424 Temperature: 1.250000 Total energy: -581.930798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335829 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.896 local terms energy: -162.191672 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -40.697 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -545.009238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.009238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350557 (E_RNA) where: Base-Base interactions energy: -379.058 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.781 local terms energy: -166.511549 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -41.751 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -522.597355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.597355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.319787 (E_RNA) where: Base-Base interactions energy: -357.203 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.238 local terms energy: -166.879723 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 1.722 (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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -724.791852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.791852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.839380 (E_RNA) where: Base-Base interactions energy: -500.816 where: short stacking energy: -192.919 Base-Backbone interact. energy: -0.095 local terms energy: -224.928691 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -60.123 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -712.196771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.196771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.133190 (E_RNA) where: Base-Base interactions energy: -503.590 where: short stacking energy: -169.321 Base-Backbone interact. energy: -1.278 local terms energy: -208.265219 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -54.721 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -690.275379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.275379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.631036 (E_RNA) where: Base-Base interactions energy: -493.389 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.244 local terms energy: -196.997981 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -46.766 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -680.618800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.618800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.471881 (E_RNA) where: Base-Base interactions energy: -474.256 where: short stacking energy: -171.901 Base-Backbone interact. energy: 0.553 local terms energy: -207.769729 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -51.623 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -618.450197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.190524 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -143.009 Base-Backbone interact. energy: -1.134 local terms energy: -189.883014 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -49.587 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -636.360173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.360173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.768269 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -160.179 Base-Backbone interact. energy: -2.595 local terms energy: -192.963830 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 1.408 (S_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: 425 Temperature: 1.200000 Total energy: -602.643884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712660 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.652 local terms energy: -185.970023 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -578.227826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.002911 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -160.255 Base-Backbone interact. energy: -1.708 local terms energy: -184.330604 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -47.741 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -561.157513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758590 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.071 local terms energy: -172.053989 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -511.566579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.566579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.687202 (E_RNA) where: Base-Base interactions energy: -349.682 where: short stacking energy: -133.462 Base-Backbone interact. energy: -1.690 local terms energy: -161.314628 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -27.827 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -723.628762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.628762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.245186 (E_RNA) where: Base-Base interactions energy: -520.003 where: short stacking energy: -187.052 Base-Backbone interact. energy: -2.801 local terms energy: -201.440513 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -51.090 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -712.254708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.254708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.901754 (E_RNA) where: Base-Base interactions energy: -483.151 where: short stacking energy: -200.222 Base-Backbone interact. energy: -2.015 local terms energy: -227.735305 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -61.394 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: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -693.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.143508 (E_RNA) where: Base-Base interactions energy: -492.135 where: short stacking energy: -181.823 Base-Backbone interact. energy: -1.671 local terms energy: -200.337323 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -677.052436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.052436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.562573 (E_RNA) where: Base-Base interactions energy: -474.535 where: short stacking energy: -165.434 Base-Backbone interact. energy: 2.001 local terms energy: -205.028907 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -50.172 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -637.760278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.760278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.076858 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.745 local terms energy: -194.889202 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -46.452 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -610.656415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738292 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.897 local terms energy: -194.352736 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -44.959 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -639.717827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.717827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.774787 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -166.993 Base-Backbone interact. energy: -1.526 local terms energy: -205.256234 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -54.412 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: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -590.639298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.639298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603330 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.575 local terms energy: -181.522199 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -52.809 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -560.319003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876518 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -145.787 Base-Backbone interact. energy: 2.078 local terms energy: -190.597818 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -529.136734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.136734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.834013 (E_RNA) where: Base-Base interactions energy: -353.637 where: short stacking energy: -129.064 Base-Backbone interact. energy: 1.526 local terms energy: -185.723162 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -44.588 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -704.861762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.861762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.234896 (E_RNA) where: Base-Base interactions energy: -479.733 where: short stacking energy: -184.943 Base-Backbone interact. energy: -1.634 local terms energy: -223.868190 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -58.559 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -676.538363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.538363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.666778 (E_RNA) where: Base-Base interactions energy: -470.480 where: short stacking energy: -182.705 Base-Backbone interact. energy: -1.905 local terms energy: -205.281869 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -54.406 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -676.910255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.910255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.763202 (E_RNA) where: Base-Base interactions energy: -470.450 where: short stacking energy: -175.901 Base-Backbone interact. energy: -1.282 local terms energy: -206.030447 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -55.756 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -679.982808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.982808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.457636 (E_RNA) where: Base-Base interactions energy: -493.166 where: short stacking energy: -182.154 Base-Backbone interact. energy: 0.005 local terms energy: -187.297357 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.880 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -661.807649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.807649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.408468 (E_RNA) where: Base-Base interactions energy: -480.550 where: short stacking energy: -178.740 Base-Backbone interact. energy: -0.658 local terms energy: -181.200207 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.601 (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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -613.817187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.467078 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -156.490 Base-Backbone interact. energy: -1.787 local terms energy: -189.378276 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.872 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -601.738057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.150217 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.748 local terms energy: -162.907774 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.412 (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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -571.687557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.423169 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -150.863 Base-Backbone interact. energy: 3.485 local terms energy: -176.637448 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -43.542 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -552.091116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.091116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474563 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.558 local terms energy: -174.998616 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 1.383 (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: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -522.797965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.797965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.301839 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -134.951 Base-Backbone interact. energy: -3.046 local terms energy: -154.072564 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -43.963 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -705.475253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.475253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.715413 (E_RNA) where: Base-Base interactions energy: -494.587 where: short stacking energy: -196.662 Base-Backbone interact. energy: -0.483 local terms energy: -211.644801 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -55.297 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -684.852923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.852923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.966536 (E_RNA) where: Base-Base interactions energy: -467.168 where: short stacking energy: -179.445 Base-Backbone interact. energy: -1.521 local terms energy: -217.277743 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. 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: -696.413892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.413892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.197824 (E_RNA) where: Base-Base interactions energy: -487.208 where: short stacking energy: -168.827 Base-Backbone interact. energy: -1.184 local terms energy: -208.805897 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -53.403 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -670.460845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.460845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.680515 (E_RNA) where: Base-Base interactions energy: -469.196 where: short stacking energy: -169.879 Base-Backbone interact. energy: 2.051 local terms energy: -203.534976 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.220 (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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -626.692883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.692883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.013502 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -163.083 Base-Backbone interact. energy: 0.102 local terms energy: -188.807493 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -43.401 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -632.105799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.105799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.528722 (E_RNA) where: Base-Base interactions energy: -455.545 where: short stacking energy: -176.177 Base-Backbone interact. energy: -0.122 local terms energy: -177.861659 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -54.504 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -574.964989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.026562 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.998 local terms energy: -152.632559 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -44.092 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -586.162381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415501 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.764 local terms energy: -161.725717 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -43.655 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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -543.500974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.500974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.173135 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -136.287 Base-Backbone interact. energy: 3.483 local terms energy: -168.420654 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -36.632 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -536.593685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.593685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.770077 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -142.029 Base-Backbone interact. energy: 0.934 local terms energy: -172.914155 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -37.737 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -710.616204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.616204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.174168 (E_RNA) where: Base-Base interactions energy: -485.232 where: short stacking energy: -191.141 Base-Backbone interact. energy: -2.009 local terms energy: -223.933361 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -61.191 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -696.090493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.090493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.231150 (E_RNA) where: Base-Base interactions energy: -475.755 where: short stacking energy: -196.286 Base-Backbone interact. energy: -0.061 local terms energy: -221.415179 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -57.587 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: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -674.207529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.207529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.175269 (E_RNA) where: Base-Base interactions energy: -468.030 where: short stacking energy: -174.501 Base-Backbone interact. energy: -1.203 local terms energy: -205.942560 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -663.397829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.397829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.410901 (E_RNA) where: Base-Base interactions energy: -459.250 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.995 local terms energy: -205.165770 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -611.722641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.722641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.254112 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -157.736 Base-Backbone interact. energy: 0.015 local terms energy: -182.996493 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -42.544 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -625.205829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.205829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.068889 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -168.343 Base-Backbone interact. energy: 0.322 local terms energy: -192.096953 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.263 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -569.967469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191382 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -157.599 Base-Backbone interact. energy: 1.553 local terms energy: -189.967870 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -45.765 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: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -565.885401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625274 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.168 local terms energy: -157.291335 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -34.559 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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -556.727279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416332 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -158.916 Base-Backbone interact. energy: 2.209 local terms energy: -174.794344 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -36.443 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -544.359969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.359969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.547939 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.654 local terms energy: -159.091477 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -33.918 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -721.904567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.904567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.950726 (E_RNA) where: Base-Base interactions energy: -505.695 where: short stacking energy: -190.903 Base-Backbone interact. energy: -1.270 local terms energy: -215.986203 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -58.159 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: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -692.050852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.050852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.972631 (E_RNA) where: Base-Base interactions energy: -471.551 where: short stacking energy: -178.018 Base-Backbone interact. energy: -1.600 local terms energy: -219.821161 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. 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: -685.355509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.355509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.629611 (E_RNA) where: Base-Base interactions energy: -467.609 where: short stacking energy: -171.112 Base-Backbone interact. energy: -1.022 local terms energy: -217.998381 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -55.114 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: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -691.946811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.946811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.393687 (E_RNA) where: Base-Base interactions energy: -489.050 where: short stacking energy: -180.351 Base-Backbone interact. energy: -1.019 local terms energy: -202.324649 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -53.881 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -639.336147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.336147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.750270 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -179.016 Base-Backbone interact. energy: -1.161 local terms energy: -193.035554 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -52.246 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -620.748525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.748525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.656543 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -162.744 Base-Backbone interact. energy: -1.280 local terms energy: -202.506107 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.424 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -612.265564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.265564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.597008 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -158.094 Base-Backbone interact. energy: 1.634 local terms energy: -188.274418 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -44.672 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -547.283536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.713605 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -136.494 Base-Backbone interact. energy: -1.146 local terms energy: -185.922825 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -528.684694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.454703 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.002 local terms energy: -162.721866 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -38.925 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -526.287627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.040829 (E_RNA) where: Base-Base interactions energy: -359.418 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.886 local terms energy: -166.736545 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -32.690 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: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -707.801494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.801494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.270875 (E_RNA) where: Base-Base interactions energy: -494.240 where: short stacking energy: -183.281 Base-Backbone interact. energy: 0.247 local terms energy: -215.277624 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -55.682 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: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -722.172701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.172701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.771383 (E_RNA) where: Base-Base interactions energy: -506.241 where: short stacking energy: -186.571 Base-Backbone interact. energy: -1.119 local terms energy: -215.411879 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -55.560 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: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -690.073008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.073008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.060791 (E_RNA) where: Base-Base interactions energy: -474.380 where: short stacking energy: -171.734 Base-Backbone interact. energy: -2.625 local terms energy: -214.055449 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -60.798 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -681.570597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.570597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.654621 (E_RNA) where: Base-Base interactions energy: -469.064 where: short stacking energy: -190.636 Base-Backbone interact. energy: -0.701 local terms energy: -212.889492 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -52.728 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -637.280625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.280625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.453359 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -169.407 Base-Backbone interact. energy: -1.288 local terms energy: -198.312818 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.173 (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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -634.188279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.188279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.423129 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -166.286 Base-Backbone interact. energy: 2.042 local terms energy: -197.093947 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.787 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -625.023399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.023399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.549289 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -167.712 Base-Backbone interact. energy: 3.305 local terms energy: -190.080744 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -47.382 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -558.724302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.298425 (E_RNA) where: Base-Base interactions energy: -392.561 where: short stacking energy: -159.805 Base-Backbone interact. energy: 0.629 local terms energy: -167.366475 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -41.303 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -529.533027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.533027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.823762 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.474 local terms energy: -127.968477 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.188 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: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -531.734986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.734986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.335458 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -138.680 Base-Backbone interact. energy: -0.363 local terms energy: -169.894862 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -33.694 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -721.287482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.287482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.858599 (E_RNA) where: Base-Base interactions energy: -502.567 where: short stacking energy: -182.182 Base-Backbone interact. energy: -2.314 local terms energy: -216.977949 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -51.780 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -692.072995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.072995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.724405 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -194.357 Base-Backbone interact. energy: -1.068 local terms energy: -209.974161 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -54.200 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -695.158351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.158351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.023653 (E_RNA) where: Base-Base interactions energy: -492.900 where: short stacking energy: -188.481 Base-Backbone interact. energy: 0.450 local terms energy: -203.574327 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -54.097 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -679.092732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.092732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.225992 (E_RNA) where: Base-Base interactions energy: -486.680 where: short stacking energy: -193.018 Base-Backbone interact. energy: 0.616 local terms energy: -194.161269 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -55.546 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -652.090110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.090110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.850946 (E_RNA) where: Base-Base interactions energy: -461.030 where: short stacking energy: -172.531 Base-Backbone interact. energy: 4.469 local terms energy: -196.290049 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -44.739 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -611.507701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.008160 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -164.991 Base-Backbone interact. energy: 2.617 local terms energy: -185.521471 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.063 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -594.584370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.584370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845310 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -160.257 Base-Backbone interact. energy: -1.165 local terms energy: -163.863557 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -43.539 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -581.788976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980792 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.974 local terms energy: -168.803858 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -40.220 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -520.199302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.199302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.880587 (E_RNA) where: Base-Base interactions energy: -352.438 where: short stacking energy: -131.749 Base-Backbone interact. energy: 5.407 local terms energy: -174.849519 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 1.681 (S_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: -496.488065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.488065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513397 (E_RNA) where: Base-Base interactions energy: -331.623 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.054 local terms energy: -165.836435 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -28.722 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -721.352981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.724537 (E_RNA) where: Base-Base interactions energy: -509.704 where: short stacking energy: -189.170 Base-Backbone interact. energy: -0.836 local terms energy: -211.184364 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -59.208 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: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -698.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.350473 (E_RNA) where: Base-Base interactions energy: -470.070 where: short stacking energy: -180.397 Base-Backbone interact. energy: -0.301 local terms energy: -228.979417 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -57.605 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -694.529396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.529396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.744098 (E_RNA) where: Base-Base interactions energy: -493.851 where: short stacking energy: -173.440 Base-Backbone interact. energy: -2.388 local terms energy: -200.504380 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -685.634960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.634960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.446011 (E_RNA) where: Base-Base interactions energy: -484.312 where: short stacking energy: -166.173 Base-Backbone interact. energy: 0.948 local terms energy: -203.082317 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -55.266 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -648.507428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.507428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.873189 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -172.914 Base-Backbone interact. energy: 3.888 local terms energy: -195.752682 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -50.979 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -604.199721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476075 (E_RNA) where: Base-Base interactions energy: -415.695 where: short stacking energy: -145.961 Base-Backbone interact. energy: 0.663 local terms energy: -189.444527 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -609.129493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.388655 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -158.089 Base-Backbone interact. energy: -1.158 local terms energy: -193.105014 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -552.015688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.015688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.345274 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.153 local terms energy: -150.263529 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 1.330 (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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -516.836709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.797940 (E_RNA) where: Base-Base interactions energy: -351.857 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.200 local terms energy: -165.741134 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.961 (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: 433 Temperature: 1.350000 Total energy: -511.159177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.159177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.620693 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -142.929 Base-Backbone interact. energy: -1.069 local terms energy: -157.961688 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 2.462 (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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -708.538250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.538250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.637281 (E_RNA) where: Base-Base interactions energy: -487.062 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.709 local terms energy: -220.865758 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.099 (S_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: 434 Temperature: 0.950000 Total energy: -691.252761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.252761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.925376 (E_RNA) where: Base-Base interactions energy: -480.987 where: short stacking energy: -190.835 Base-Backbone interact. energy: -1.333 local terms energy: -209.605972 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -60.810 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -693.500631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.500631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.871054 (E_RNA) where: Base-Base interactions energy: -480.315 where: short stacking energy: -174.181 Base-Backbone interact. energy: 2.691 local terms energy: -217.247634 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -55.363 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -666.404982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.404982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.009944 (E_RNA) where: Base-Base interactions energy: -471.231 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.454 local terms energy: -195.324758 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -50.366 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -632.837863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.837863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.884186 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -158.672 Base-Backbone interact. energy: -2.348 local terms energy: -198.540707 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -50.765 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: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -638.532706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.532706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.899064 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.124 local terms energy: -197.674678 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -39.145 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -596.560010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885500 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.746 local terms energy: -184.876408 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -568.106673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187754 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.256 local terms energy: -165.996518 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -44.418 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -516.214129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757735 (E_RNA) where: Base-Base interactions energy: -367.930 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.259 local terms energy: -149.568443 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 1.544 (S_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: -510.584565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.584565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.932253 (E_RNA) where: Base-Base interactions energy: -347.461 where: short stacking energy: -122.977 Base-Backbone interact. energy: 0.212 local terms energy: -165.683192 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 2.348 (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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -711.400605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.400605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.799775 (E_RNA) where: Base-Base interactions energy: -499.629 where: short stacking energy: -182.666 Base-Backbone interact. energy: -1.606 local terms energy: -210.564806 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.399 (S_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: -694.242740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.242740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.092009 (E_RNA) where: Base-Base interactions energy: -468.980 where: short stacking energy: -189.011 Base-Backbone interact. energy: -0.227 local terms energy: -225.885097 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -62.302 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: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -681.720693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.720693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.396976 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -167.618 Base-Backbone interact. energy: -2.012 local terms energy: -204.535288 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -53.101 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -668.057029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.057029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.420094 (E_RNA) where: Base-Base interactions energy: -463.959 where: short stacking energy: -184.963 Base-Backbone interact. energy: 1.570 local terms energy: -207.030865 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -53.010 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -650.387308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.387308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.441779 (E_RNA) where: Base-Base interactions energy: -466.173 where: short stacking energy: -174.193 Base-Backbone interact. energy: 0.493 local terms energy: -185.762319 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -49.503 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -614.205336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.205336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.784422 (E_RNA) where: Base-Base interactions energy: -444.640 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.535 local terms energy: -169.608780 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -40.140 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: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -606.912252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.912252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.719298 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.281 local terms energy: -175.576629 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -41.648 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -564.994098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.994098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103608 (E_RNA) where: Base-Base interactions energy: -390.193 where: short stacking energy: -150.687 Base-Backbone interact. energy: -2.772 local terms energy: -174.139104 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -36.690 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -528.488034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.884268 (E_RNA) where: Base-Base interactions energy: -383.780 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.031 local terms energy: -145.072941 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -34.618 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -497.182036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.182036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398136 (E_RNA) where: Base-Base interactions energy: -345.805 where: short stacking energy: -132.049 Base-Backbone interact. energy: -1.495 local terms energy: -152.098904 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -32.063 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -716.325600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.325600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.021798 (E_RNA) where: Base-Base interactions energy: -498.721 where: short stacking energy: -177.018 Base-Backbone interact. energy: -1.467 local terms energy: -216.833631 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -56.062 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: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -703.617947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.617947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.932251 (E_RNA) where: Base-Base interactions energy: -478.243 where: short stacking energy: -194.823 Base-Backbone interact. energy: -1.228 local terms energy: -224.461310 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -60.190 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -689.186720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.186720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.633902 (E_RNA) where: Base-Base interactions energy: -510.826 where: short stacking energy: -172.803 Base-Backbone interact. energy: 5.177 local terms energy: -183.985189 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -47.658 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -673.793438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.793438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.653075 (E_RNA) where: Base-Base interactions energy: -466.441 where: short stacking energy: -169.806 Base-Backbone interact. energy: -1.401 local terms energy: -206.811076 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -48.998 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: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -657.870837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.870837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.200051 (E_RNA) where: Base-Base interactions energy: -461.239 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.545 local terms energy: -196.416663 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -617.757450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.757450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.097552 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -168.753 Base-Backbone interact. energy: -1.515 local terms energy: -180.126355 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -44.010 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: 436 Temperature: 1.200000 Total energy: -601.363959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.657138 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -157.855 Base-Backbone interact. energy: 3.057 local terms energy: -175.468242 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.844 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -586.813891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392146 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -155.066 Base-Backbone interact. energy: 3.121 local terms energy: -171.384938 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -36.579 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: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -533.768184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.768184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.231485 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.538 local terms energy: -164.858476 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -33.014 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -518.845075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.845075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.021555 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.857 local terms energy: -168.377999 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.480 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -714.083737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.083737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.862562 (E_RNA) where: Base-Base interactions energy: -488.770 where: short stacking energy: -178.837 Base-Backbone interact. energy: -0.593 local terms energy: -225.498934 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -57.018 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -706.506029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.506029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.980940 (E_RNA) where: Base-Base interactions energy: -492.210 where: short stacking energy: -189.676 Base-Backbone interact. energy: -0.546 local terms energy: -214.224788 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -59.752 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: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -686.211801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.211801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.585166 (E_RNA) where: Base-Base interactions energy: -478.152 where: short stacking energy: -183.799 Base-Backbone interact. energy: -0.301 local terms energy: -208.132102 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -53.774 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -661.322328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.322328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.241079 (E_RNA) where: Base-Base interactions energy: -464.075 where: short stacking energy: -160.905 Base-Backbone interact. energy: -1.408 local terms energy: -196.757452 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.919 (S_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: 437 Temperature: 1.100000 Total energy: -662.471052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.471052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.400163 (E_RNA) where: Base-Base interactions energy: -471.763 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.192 local terms energy: -192.445463 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.933 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -619.499175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.499175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.941620 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -152.805 Base-Backbone interact. energy: -3.066 local terms energy: -192.557447 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 1.442 (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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -594.974820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392761 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -150.353 Base-Backbone interact. energy: -2.143 local terms energy: -176.556011 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 2.418 (S_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: 437 Temperature: 1.250000 Total energy: -561.007168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034763 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -158.056 Base-Backbone interact. energy: 0.616 local terms energy: -170.785406 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -40.763 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: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -554.646849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.646849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964660 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -140.910 Base-Backbone interact. energy: 1.562 local terms energy: -159.073776 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -39.506 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: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -536.906800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.906800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622182 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.344 local terms energy: -155.874311 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -37.876 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -718.538949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.538949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.310403 (E_RNA) where: Base-Base interactions energy: -485.184 where: short stacking energy: -198.636 Base-Backbone interact. energy: -0.294 local terms energy: -233.832454 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -62.244 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: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -704.618985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.618985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.336549 (E_RNA) where: Base-Base interactions energy: -491.424 where: short stacking energy: -182.062 Base-Backbone interact. energy: -0.087 local terms energy: -213.825326 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -60.509 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -676.952118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.952118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.332259 (E_RNA) where: Base-Base interactions energy: -469.020 where: short stacking energy: -174.593 Base-Backbone interact. energy: 1.666 local terms energy: -209.978139 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -55.127 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -668.123200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.123200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.459400 (E_RNA) where: Base-Base interactions energy: -465.435 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.734 local terms energy: -204.291157 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -47.656 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -660.441308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.441308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.047174 (E_RNA) where: Base-Base interactions energy: -468.995 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.691 local terms energy: -191.360367 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -52.262 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -629.318583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.318583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.346791 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -149.694 Base-Backbone interact. energy: 0.480 local terms energy: -194.058065 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -41.706 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -575.478732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693236 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -160.672 Base-Backbone interact. energy: 1.497 local terms energy: -169.857680 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -43.967 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -576.590335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.612577 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -139.584 Base-Backbone interact. energy: 1.883 local terms energy: -163.901529 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. 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: -537.587544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257808 (E_RNA) where: Base-Base interactions energy: -368.074 where: short stacking energy: -145.923 Base-Backbone interact. energy: -1.117 local terms energy: -169.067103 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -37.082 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -523.167719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.167719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953006 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -141.311 Base-Backbone interact. energy: -1.444 local terms energy: -157.738253 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -41.811 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -716.040332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.040332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.592400 (E_RNA) where: Base-Base interactions energy: -501.861 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.498 local terms energy: -214.233111 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -58.001 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -701.512830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.512830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.047926 (E_RNA) where: Base-Base interactions energy: -490.946 where: short stacking energy: -186.473 Base-Backbone interact. energy: -0.972 local terms energy: -210.130126 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -51.876 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -680.374599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.374599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.817425 (E_RNA) where: Base-Base interactions energy: -477.672 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.634 local terms energy: -202.511083 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -47.877 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -654.003807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.003807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.537531 (E_RNA) where: Base-Base interactions energy: -461.873 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.368 local terms energy: -193.296135 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -47.114 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -620.678801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.678801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.846216 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -164.573 Base-Backbone interact. energy: -1.615 local terms energy: -181.424890 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -37.876 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -632.403935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.403935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.423991 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -168.499 Base-Backbone interact. energy: 0.607 local terms energy: -184.367483 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -42.042 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -592.722134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354479 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -159.242 Base-Backbone interact. energy: 0.427 local terms energy: -164.712307 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -42.645 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -551.226807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498287 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -144.670 Base-Backbone interact. energy: 0.013 local terms energy: -169.403868 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 1.271 (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: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -564.493585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136043 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -144.161 Base-Backbone interact. energy: 0.088 local terms energy: -159.307136 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -35.840 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: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -500.309021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.309021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.640675 (E_RNA) where: Base-Base interactions energy: -320.498 where: short stacking energy: -127.625 Base-Backbone interact. energy: 0.355 local terms energy: -181.497111 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.332 (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: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -723.086960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.086960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.516918 (E_RNA) where: Base-Base interactions energy: -502.026 where: short stacking energy: -196.966 Base-Backbone interact. energy: 0.006 local terms energy: -222.497253 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -700.873588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.873588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.248721 (E_RNA) where: Base-Base interactions energy: -488.118 where: short stacking energy: -179.763 Base-Backbone interact. energy: -1.625 local terms energy: -211.505560 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -55.427 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -686.836774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.836774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.191368 (E_RNA) where: Base-Base interactions energy: -484.083 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.051 local terms energy: -203.056457 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -52.605 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -674.965068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.965068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.483044 (E_RNA) where: Base-Base interactions energy: -474.729 where: short stacking energy: -172.719 Base-Backbone interact. energy: -1.294 local terms energy: -199.459960 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -48.485 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -623.143625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.143625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.617117 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -169.168 Base-Backbone interact. energy: 1.526 local terms energy: -179.376842 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. 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: -612.804489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.804489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404304 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -153.197 Base-Backbone interact. energy: 1.223 local terms energy: -180.189253 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -44.206 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: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -590.071241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055964 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.436 local terms energy: -187.594895 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -43.294 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: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.687979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103507 (E_RNA) where: Base-Base interactions energy: -401.735 where: short stacking energy: -144.296 Base-Backbone interact. energy: -1.261 local terms energy: -160.107303 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -34.951 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -558.536454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.162239 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.397 local terms energy: -157.199386 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -33.351 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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -508.717304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.717304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.964062 (E_RNA) where: Base-Base interactions energy: -336.615 where: short stacking energy: -118.114 Base-Backbone interact. energy: 0.923 local terms energy: -174.272395 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -33.571 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -719.521736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.521736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.718101 (E_RNA) where: Base-Base interactions energy: -487.467 where: short stacking energy: -191.093 Base-Backbone interact. energy: -1.868 local terms energy: -230.383036 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -60.153 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -701.082270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.082270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.067094 (E_RNA) where: Base-Base interactions energy: -499.382 where: short stacking energy: -176.490 Base-Backbone interact. energy: -1.823 local terms energy: -200.861944 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -51.722 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -677.739358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.739358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.360542 (E_RNA) where: Base-Base interactions energy: -466.585 where: short stacking energy: -180.382 Base-Backbone interact. energy: -1.099 local terms energy: -210.676713 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -51.772 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -679.288107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.288107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.150440 (E_RNA) where: Base-Base interactions energy: -486.078 where: short stacking energy: -199.565 Base-Backbone interact. energy: -0.108 local terms energy: -193.963924 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -52.821 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -636.521293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.521293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.571784 (E_RNA) where: Base-Base interactions energy: -445.744 where: short stacking energy: -169.013 Base-Backbone interact. energy: 0.832 local terms energy: -192.659143 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -44.111 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -593.538270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051221 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -145.451 Base-Backbone interact. energy: -1.375 local terms energy: -179.613622 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -35.808 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -569.575723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294904 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -154.126 Base-Backbone interact. energy: -1.073 local terms energy: -167.656610 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -38.818 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -572.524797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140224 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -136.714 Base-Backbone interact. energy: 5.184 local terms energy: -174.492824 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -38.591 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -539.849773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.849773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.814005 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -139.844 Base-Backbone interact. energy: -1.071 local terms energy: -168.224089 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.964 (S_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: -497.142498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.142498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.250652 (E_RNA) where: Base-Base interactions energy: -350.764 where: short stacking energy: -101.794 Base-Backbone interact. energy: -1.239 local terms energy: -146.248082 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -30.089 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -717.515677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.515677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.347816 (E_RNA) where: Base-Base interactions energy: -504.939 where: short stacking energy: -187.130 Base-Backbone interact. energy: -2.576 local terms energy: -210.832555 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -60.174 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -690.492532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.492532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.291706 (E_RNA) where: Base-Base interactions energy: -481.731 where: short stacking energy: -188.169 Base-Backbone interact. energy: -1.437 local terms energy: -208.122890 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -59.787 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -692.477886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.477886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.903259 (E_RNA) where: Base-Base interactions energy: -479.690 where: short stacking energy: -183.620 Base-Backbone interact. energy: 0.189 local terms energy: -214.401746 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -666.339326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.339326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.554627 (E_RNA) where: Base-Base interactions energy: -486.192 where: short stacking energy: -181.007 Base-Backbone interact. energy: -0.542 local terms energy: -179.820865 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.215 (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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -632.478747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.478747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.039933 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -149.045 Base-Backbone interact. energy: -1.733 local terms energy: -206.412731 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -48.411 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -617.311230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.311230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.718912 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -139.530 Base-Backbone interact. energy: -1.353 local terms energy: -189.375934 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -41.729 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -579.480374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830157 (E_RNA) where: Base-Base interactions energy: -392.797 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.428 local terms energy: -186.605342 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -39.664 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -537.075302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.075302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.443076 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -156.231 Base-Backbone interact. energy: -1.120 local terms energy: -155.517353 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. 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: -599.909721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.654583 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.886 local terms energy: -172.142754 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -50.185 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -480.534575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973150 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -131.000 Base-Backbone interact. energy: 1.434 local terms energy: -131.348327 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -27.332 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -710.648008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.648008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.367453 (E_RNA) where: Base-Base interactions energy: -494.312 where: short stacking energy: -179.195 Base-Backbone interact. energy: 0.659 local terms energy: -217.714241 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -57.390 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -699.970751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.970751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.487639 (E_RNA) where: Base-Base interactions energy: -479.116 where: short stacking energy: -197.726 Base-Backbone interact. energy: -0.515 local terms energy: -220.856596 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -50.755 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: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -673.851834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.851834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.138931 (E_RNA) where: Base-Base interactions energy: -467.176 where: short stacking energy: -176.078 Base-Backbone interact. energy: 0.176 local terms energy: -208.138931 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -47.644 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -657.333684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.333684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.816954 (E_RNA) where: Base-Base interactions energy: -466.462 where: short stacking energy: -176.384 Base-Backbone interact. energy: 0.003 local terms energy: -191.357431 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -46.416 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -641.269360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.269360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.208928 (E_RNA) where: Base-Base interactions energy: -447.688 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.157 local terms energy: -194.363722 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -611.186924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.186924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268208 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.156 local terms energy: -186.927423 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -49.588 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -589.976566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.895807 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.825 local terms energy: -190.604229 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -586.354473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.354473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427700 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.543 local terms energy: -166.578953 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -541.328692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.514332 (E_RNA) where: Base-Base interactions energy: -363.077 where: short stacking energy: -138.290 Base-Backbone interact. energy: 0.136 local terms energy: -179.572528 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -33.857 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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -493.977271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.977271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.640464 (E_RNA) where: Base-Base interactions energy: -333.586 where: short stacking energy: -132.283 Base-Backbone interact. energy: -1.795 local terms energy: -160.258835 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -35.583 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -716.768394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.409106 (E_RNA) where: Base-Base interactions energy: -480.017 where: short stacking energy: -195.565 Base-Backbone interact. energy: -1.210 local terms energy: -236.181392 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -56.049 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -681.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.735925 (E_RNA) where: Base-Base interactions energy: -453.997 where: short stacking energy: -192.678 Base-Backbone interact. energy: 0.883 local terms energy: -229.622514 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -56.098 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: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -679.893694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.893694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.545832 (E_RNA) where: Base-Base interactions energy: -469.806 where: short stacking energy: -175.618 Base-Backbone interact. energy: -1.693 local terms energy: -210.047104 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 1.652 (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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -662.466240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.466240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.028766 (E_RNA) where: Base-Base interactions energy: -461.985 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.317 local terms energy: -200.726806 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -49.640 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: 444 Temperature: 1.100000 Total energy: -648.224601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.224601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.757651 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -158.604 Base-Backbone interact. energy: -1.038 local terms energy: -201.231499 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.685 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -620.975539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.975539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.678536 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.102 local terms energy: -185.560882 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.169 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -651.559190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.559190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.574846 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -160.401 Base-Backbone interact. energy: -2.094 local terms energy: -204.885461 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.413 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -572.744523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486020 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -145.849 Base-Backbone interact. energy: 3.016 local terms energy: -169.959674 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -39.905 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -512.020378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.073761 (E_RNA) where: Base-Base interactions energy: -341.441 where: short stacking energy: -124.362 Base-Backbone interact. energy: 0.340 local terms energy: -171.972156 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -34.231 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -506.460275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.460275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.365405 (E_RNA) where: Base-Base interactions energy: -349.195 where: short stacking energy: -136.776 Base-Backbone interact. energy: -1.764 local terms energy: -161.407234 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 5.905 (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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -730.973635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.973635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.751527 (E_RNA) where: Base-Base interactions energy: -495.253 where: short stacking energy: -197.973 Base-Backbone interact. energy: -1.015 local terms energy: -235.483060 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -65.425 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: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -675.957998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.957998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.333520 (E_RNA) where: Base-Base interactions energy: -472.942 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.069 local terms energy: -203.322986 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -43.849 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: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -681.252189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.252189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.889366 (E_RNA) where: Base-Base interactions energy: -479.638 where: short stacking energy: -179.219 Base-Backbone interact. energy: -1.138 local terms energy: -201.113727 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -56.030 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -648.800669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.800669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.723969 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -170.251 Base-Backbone interact. energy: -3.982 local terms energy: -202.748035 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -53.429 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -636.981538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.981538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.469458 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.563 local terms energy: -195.428911 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.488 (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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -608.329048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.329048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.146971 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -166.474 Base-Backbone interact. energy: 2.622 local terms energy: -192.107863 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -43.392 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: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -626.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.168293 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -167.163 Base-Backbone interact. energy: -1.138 local terms energy: -180.665592 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -561.015441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685399 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -141.830 Base-Backbone interact. energy: 1.009 local terms energy: -175.397125 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -39.146 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -528.891498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178420 (E_RNA) where: Base-Base interactions energy: -375.167 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.915 local terms energy: -154.096742 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -30.199 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -508.965117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.965117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.425999 (E_RNA) where: Base-Base interactions energy: -350.479 where: short stacking energy: -132.745 Base-Backbone interact. energy: 0.347 local terms energy: -159.293806 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -28.952 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -714.911707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.911707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.268625 (E_RNA) where: Base-Base interactions energy: -496.360 where: short stacking energy: -192.646 Base-Backbone interact. energy: -1.212 local terms energy: -217.697063 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -61.472 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: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -689.439030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.439030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.212810 (E_RNA) where: Base-Base interactions energy: -489.800 where: short stacking energy: -183.934 Base-Backbone interact. energy: -0.652 local terms energy: -199.760373 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -52.693 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -669.727811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.727811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.251380 (E_RNA) where: Base-Base interactions energy: -474.307 where: short stacking energy: -185.421 Base-Backbone interact. energy: 3.123 local terms energy: -199.067424 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.217 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -638.681873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.681873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.236451 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.763 local terms energy: -197.373195 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -41.043 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: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -640.437225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.437225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.761560 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -159.494 Base-Backbone interact. energy: 0.166 local terms energy: -200.191761 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -47.444 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -618.244262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.244262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.651384 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -169.592 Base-Backbone interact. energy: 0.592 local terms energy: -181.932917 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.407 (S_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: 446 Temperature: 1.200000 Total energy: -602.860846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178832 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -150.665 Base-Backbone interact. energy: -1.264 local terms energy: -179.566913 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 1.318 (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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -566.284121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098649 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.398 local terms energy: -162.552659 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.691 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -561.164702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.164702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567491 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -149.222 Base-Backbone interact. energy: -2.533 local terms energy: -165.715025 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 1.403 (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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -509.362580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.362580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.004905 (E_RNA) where: Base-Base interactions energy: -353.742 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.475 local terms energy: -157.787862 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.642 (S_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: 447 Temperature: 0.900000 Total energy: -725.653165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.653165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.507797 (E_RNA) where: Base-Base interactions energy: -499.849 where: short stacking energy: -193.497 Base-Backbone interact. energy: -0.733 local terms energy: -225.925563 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -63.922 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -705.270577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.270577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.037226 (E_RNA) where: Base-Base interactions energy: -494.514 where: short stacking energy: -189.843 Base-Backbone interact. energy: 0.408 local terms energy: -211.931511 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -52.138 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -674.753694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.753694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.902920 (E_RNA) where: Base-Base interactions energy: -464.948 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.436 local terms energy: -209.518523 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -677.727564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.727564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.201874 (E_RNA) where: Base-Base interactions energy: -463.166 where: short stacking energy: -180.836 Base-Backbone interact. energy: -0.141 local terms energy: -214.894431 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -55.701 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -639.218908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.218908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.978512 (E_RNA) where: Base-Base interactions energy: -455.761 where: short stacking energy: -169.851 Base-Backbone interact. energy: -1.201 local terms energy: -183.016556 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.723 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -600.231133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152050 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.313 local terms energy: -197.033415 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -41.995 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -591.450156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138650 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -161.402 Base-Backbone interact. energy: 0.860 local terms energy: -185.929719 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -44.968 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -589.014938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240502 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.710 local terms energy: -182.142425 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -44.597 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -559.712380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.712380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.345378 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -146.281 Base-Backbone interact. energy: -1.050 local terms energy: -153.923726 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -36.062 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -520.352825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.450146 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.112 local terms energy: -150.348694 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -34.667 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -730.711777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.711777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.919834 (E_RNA) where: Base-Base interactions energy: -519.821 where: short stacking energy: -191.003 Base-Backbone interact. energy: -0.924 local terms energy: -210.174830 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -57.272 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -715.832772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.832772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.990892 (E_RNA) where: Base-Base interactions energy: -491.583 where: short stacking energy: -195.308 Base-Backbone interact. energy: -2.087 local terms energy: -223.321359 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -56.346 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -682.794562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.794562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.458645 (E_RNA) where: Base-Base interactions energy: -479.173 where: short stacking energy: -177.470 Base-Backbone interact. energy: -0.215 local terms energy: -204.070375 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -53.338 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -631.080024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.080024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.540905 (E_RNA) where: Base-Base interactions energy: -449.004 where: short stacking energy: -157.666 Base-Backbone interact. energy: -1.132 local terms energy: -181.404763 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -39.037 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -651.780782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.780782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.624934 (E_RNA) where: Base-Base interactions energy: -446.274 where: short stacking energy: -159.927 Base-Backbone interact. energy: -1.195 local terms energy: -205.156020 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -50.689 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -596.942973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677755 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.835 local terms energy: -181.195876 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -616.087604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.087604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.866723 (E_RNA) where: Base-Base interactions energy: -444.617 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.884 local terms energy: -171.365689 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -48.656 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -573.702934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285338 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -160.871 Base-Backbone interact. energy: 1.177 local terms energy: -171.190242 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.314 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -557.038992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457972 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -134.065 Base-Backbone interact. energy: 0.100 local terms energy: -165.281824 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -31.842 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: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -525.012149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.012149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841540 (E_RNA) where: Base-Base interactions energy: -357.646 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.195 local terms energy: -169.000676 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -41.786 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -719.405207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.405207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.925214 (E_RNA) where: Base-Base interactions energy: -496.954 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.840 local terms energy: -222.130980 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -57.913 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: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -709.357633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.357633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.843503 (E_RNA) where: Base-Base interactions energy: -494.405 where: short stacking energy: -187.187 Base-Backbone interact. energy: -1.198 local terms energy: -214.239897 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -58.032 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -704.160159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.160159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.868735 (E_RNA) where: Base-Base interactions energy: -493.062 where: short stacking energy: -198.941 Base-Backbone interact. energy: -0.443 local terms energy: -212.364433 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -61.750 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -643.359102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.359102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.902187 (E_RNA) where: Base-Base interactions energy: -451.884 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.900 local terms energy: -191.117961 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -51.827 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -608.256904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.935748 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -158.096 Base-Backbone interact. energy: -2.605 local terms energy: -186.956939 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -44.091 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -628.664506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.664506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.560579 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.546 local terms energy: -199.189139 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -53.462 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -596.412621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.412621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.307626 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -158.862 Base-Backbone interact. energy: 0.195 local terms energy: -170.565921 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -38.789 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -578.950780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.950780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180571 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.578 local terms energy: -170.734404 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -39.576 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -534.238123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.238123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258623 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -137.631 Base-Backbone interact. energy: 1.468 local terms energy: -166.107668 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.328 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: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -515.389521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.004456 (E_RNA) where: Base-Base interactions energy: -364.283 where: short stacking energy: -126.480 Base-Backbone interact. energy: 2.110 local terms energy: -153.831949 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -36.691 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: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -730.223200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.223200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.564167 (E_RNA) where: Base-Base interactions energy: -507.130 where: short stacking energy: -198.441 Base-Backbone interact. energy: -1.377 local terms energy: -222.056884 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -56.269 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -701.048010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.048010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.736603 (E_RNA) where: Base-Base interactions energy: -506.348 where: short stacking energy: -198.314 Base-Backbone interact. energy: -0.923 local terms energy: -194.464895 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -54.306 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -683.903492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.903492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.315571 (E_RNA) where: Base-Base interactions energy: -466.437 where: short stacking energy: -185.391 Base-Backbone interact. energy: -1.547 local terms energy: -217.331949 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -53.707 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -664.463534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.463534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.367446 (E_RNA) where: Base-Base interactions energy: -465.597 where: short stacking energy: -182.890 Base-Backbone interact. energy: -1.854 local terms energy: -197.915966 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -55.999 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: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -643.340359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.340359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.307025 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.791 local terms energy: -206.735943 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 1.967 (S_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: 450 Temperature: 1.150000 Total energy: -609.045798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.621621 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.426 local terms energy: -200.529609 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -595.780854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820643 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -150.237 Base-Backbone interact. energy: -2.414 local terms energy: -179.572597 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -46.543 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: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -561.179027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190430 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.941 local terms energy: -175.906317 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -40.589 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -525.506248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.506248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581380 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -127.820 Base-Backbone interact. energy: -2.121 local terms energy: -160.682202 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 2.075 (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: 450 Temperature: 1.350000 Total energy: -518.207499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.207499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.606785 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -133.907 Base-Backbone interact. energy: -1.464 local terms energy: -170.824366 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -36.887 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -714.411364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.411364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.211226 (E_RNA) where: Base-Base interactions energy: -505.686 where: short stacking energy: -191.573 Base-Backbone interact. energy: -0.861 local terms energy: -208.664378 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -55.612 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -703.728424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.728424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.941306 (E_RNA) where: Base-Base interactions energy: -489.540 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.563 local terms energy: -215.838347 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -60.978 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -685.931445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.931445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.390334 (E_RNA) where: Base-Base interactions energy: -480.667 where: short stacking energy: -174.601 Base-Backbone interact. energy: -1.664 local terms energy: -204.059793 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -55.042 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: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -666.577462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.577462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.037163 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -173.070 Base-Backbone interact. energy: 1.509 local terms energy: -224.773985 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 2.460 (S_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: 451 Temperature: 1.100000 Total energy: -641.343281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.343281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.045169 (E_RNA) where: Base-Base interactions energy: -460.399 where: short stacking energy: -168.401 Base-Backbone interact. energy: -1.548 local terms energy: -181.098104 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -42.315 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: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -623.624179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.624179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.872794 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -157.471 Base-Backbone interact. energy: 0.617 local terms energy: -187.245123 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -45.146 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -586.812193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.812193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390072 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -156.303 Base-Backbone interact. energy: 1.092 local terms energy: -162.907448 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -32.915 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: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -591.165897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908349 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.129 local terms energy: -190.102171 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -44.359 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -537.005927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.635508 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.911 local terms energy: -150.302489 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -515.918740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.918740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.530049 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -133.419 Base-Backbone interact. energy: -0.416 local terms energy: -154.716764 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -25.923 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -724.282562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.282562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.366849 (E_RNA) where: Base-Base interactions energy: -516.345 where: short stacking energy: -181.925 Base-Backbone interact. energy: -0.218 local terms energy: -207.803228 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.084 (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: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -710.694316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.694316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.512667 (E_RNA) where: Base-Base interactions energy: -491.194 where: short stacking energy: -177.239 Base-Backbone interact. energy: 2.252 local terms energy: -222.570627 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -52.464 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: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -681.959809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.959809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.618745 (E_RNA) where: Base-Base interactions energy: -474.331 where: short stacking energy: -184.270 Base-Backbone interact. energy: -0.007 local terms energy: -208.281404 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -669.119830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.119830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.718737 (E_RNA) where: Base-Base interactions energy: -468.311 where: short stacking energy: -165.007 Base-Backbone interact. energy: -2.298 local terms energy: -199.109625 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -53.268 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -626.496477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.496477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.793893 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.935 local terms energy: -184.530044 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.297 (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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -595.470790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891511 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.072 local terms energy: -167.776159 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.766 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -597.067546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.067546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397864 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -153.802 Base-Backbone interact. energy: 1.100 local terms energy: -199.731286 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 1.330 (S_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: 452 Temperature: 1.250000 Total energy: -577.367202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019218 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -152.419 Base-Backbone interact. energy: -1.392 local terms energy: -169.848981 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -44.685 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -536.607013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.607013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.860409 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -143.299 Base-Backbone interact. energy: -1.228 local terms energy: -159.055497 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -35.143 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -494.445627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.445627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.113884 (E_RNA) where: Base-Base interactions energy: -347.432 where: short stacking energy: -133.574 Base-Backbone interact. energy: -2.117 local terms energy: -146.565409 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -30.540 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -716.575286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.575286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.152845 (E_RNA) where: Base-Base interactions energy: -506.821 where: short stacking energy: -183.640 Base-Backbone interact. energy: 0.461 local terms energy: -210.792883 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -47.918 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -708.604477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.604477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.972974 (E_RNA) where: Base-Base interactions energy: -482.439 where: short stacking energy: -182.930 Base-Backbone interact. energy: -1.654 local terms energy: -224.880041 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.368 (S_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: 453 Temperature: 1.000000 Total energy: -686.787097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.787097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.766189 (E_RNA) where: Base-Base interactions energy: -480.053 where: short stacking energy: -177.824 Base-Backbone interact. energy: -0.578 local terms energy: -207.135499 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -53.117 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -658.297005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.297005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.900667 (E_RNA) where: Base-Base interactions energy: -471.085 where: short stacking energy: -175.216 Base-Backbone interact. energy: 4.533 local terms energy: -192.348896 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -51.030 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -656.053880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.053880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.730328 (E_RNA) where: Base-Base interactions energy: -452.644 where: short stacking energy: -161.606 Base-Backbone interact. energy: -1.264 local terms energy: -203.821957 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -604.418748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152464 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -149.491 Base-Backbone interact. energy: -2.142 local terms energy: -187.208501 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -43.659 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -595.112762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.112762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764147 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -142.079 Base-Backbone interact. energy: 1.404 local terms energy: -191.828821 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -39.228 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -559.103328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885027 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -141.818 Base-Backbone interact. energy: -1.292 local terms energy: -164.856269 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -35.594 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -551.488946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817114 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -135.503 Base-Backbone interact. energy: 0.043 local terms energy: -165.378036 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -34.159 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -529.298738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.298738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.884431 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -143.203 Base-Backbone interact. energy: 1.474 local terms energy: -163.042607 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 1.586 (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: 454 Temperature: 0.900000 Total energy: -738.003921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.003921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.711304 (E_RNA) where: Base-Base interactions energy: -524.497 where: short stacking energy: -184.745 Base-Backbone interact. energy: -1.597 local terms energy: -212.617257 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -54.280 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: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -710.485720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.485720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.732926 (E_RNA) where: Base-Base interactions energy: -502.949 where: short stacking energy: -197.372 Base-Backbone interact. energy: -2.498 local terms energy: -206.286227 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -64.285 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: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -675.860848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.860848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.986376 (E_RNA) where: Base-Base interactions energy: -480.093 where: short stacking energy: -184.742 Base-Backbone interact. energy: -1.125 local terms energy: -195.768924 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -53.249 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: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -660.972418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.972418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.591112 (E_RNA) where: Base-Base interactions energy: -456.164 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.500 local terms energy: -204.926316 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -49.852 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -673.887241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.887241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.695651 (E_RNA) where: Base-Base interactions energy: -462.379 where: short stacking energy: -180.995 Base-Backbone interact. energy: -1.457 local terms energy: -210.858864 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -54.388 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: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -604.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.871815 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.736 local terms energy: -189.935450 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -45.097 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -589.166323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130861 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -147.747 Base-Backbone interact. energy: 0.122 local terms energy: -182.036146 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -546.516759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.248305 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -142.251 Base-Backbone interact. energy: -0.226 local terms energy: -170.884457 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -38.141 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: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -529.224918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.224918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.263505 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.347 local terms energy: -155.687223 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -39.887 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: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -540.182855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.630306 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -135.566 Base-Backbone interact. energy: -1.307 local terms energy: -160.778154 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -34.977 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: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -723.334408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.334408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.370572 (E_RNA) where: Base-Base interactions energy: -514.284 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.986 local terms energy: -209.100363 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -55.523 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: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -694.342245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.342245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.379926 (E_RNA) where: Base-Base interactions energy: -491.456 where: short stacking energy: -182.105 Base-Backbone interact. energy: -0.127 local terms energy: -202.797825 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.038 (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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -712.182608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.182608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.617926 (E_RNA) where: Base-Base interactions energy: -497.531 where: short stacking energy: -182.423 Base-Backbone interact. energy: -1.976 local terms energy: -213.111083 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -62.829 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -666.683167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.683167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.276289 (E_RNA) where: Base-Base interactions energy: -466.195 where: short stacking energy: -168.133 Base-Backbone interact. energy: -1.358 local terms energy: -199.723134 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -49.952 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -654.498913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.498913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.812888 (E_RNA) where: Base-Base interactions energy: -455.747 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.798 local terms energy: -198.267600 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -44.820 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -595.807302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.807302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265307 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -145.603 Base-Backbone interact. energy: -1.444 local terms energy: -190.326414 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -45.211 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -600.813450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727256 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.573 local terms energy: -187.585013 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -51.085 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -535.803738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.803738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131141 (E_RNA) where: Base-Base interactions energy: -369.538 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.680 local terms energy: -166.912203 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.327 (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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -537.683211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.683211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.051108 (E_RNA) where: Base-Base interactions energy: -371.243 where: short stacking energy: -126.405 Base-Backbone interact. energy: 1.798 local terms energy: -170.606020 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -523.026406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.026406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.204843 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.061 local terms energy: -155.094032 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -36.826 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -742.072032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.072032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.946883 (E_RNA) where: Base-Base interactions energy: -516.573 where: short stacking energy: -182.971 Base-Backbone interact. energy: -1.088 local terms energy: -225.286537 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -57.273 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: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -708.507789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.507789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.898364 (E_RNA) where: Base-Base interactions energy: -503.722 where: short stacking energy: -182.763 Base-Backbone interact. energy: -0.126 local terms energy: -205.050260 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -55.088 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: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -703.730500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.730500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.370188 (E_RNA) where: Base-Base interactions energy: -487.077 where: short stacking energy: -188.670 Base-Backbone interact. energy: -0.275 local terms energy: -217.017683 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -62.633 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -668.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.014174 (E_RNA) where: Base-Base interactions energy: -458.476 where: short stacking energy: -168.222 Base-Backbone interact. energy: -2.158 local terms energy: -208.379602 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.251 (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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -618.048675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.048675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.834861 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -151.313 Base-Backbone interact. energy: 0.403 local terms energy: -189.680613 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -43.095 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: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -613.524647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.524647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.890894 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -172.483 Base-Backbone interact. energy: -1.444 local terms energy: -167.153749 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -43.262 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -593.013164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694589 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.531 local terms energy: -179.818722 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.681 (S_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: 456 Temperature: 1.250000 Total energy: -519.838513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.838513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025192 (E_RNA) where: Base-Base interactions energy: -360.989 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.992 local terms energy: -163.043938 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -557.432114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860306 (E_RNA) where: Base-Base interactions energy: -389.975 where: short stacking energy: -146.859 Base-Backbone interact. energy: -1.081 local terms energy: -166.804403 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -42.672 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -503.962628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.962628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250350 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.639 local terms energy: -134.791374 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -35.194 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -749.960771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.960771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.541234 (E_RNA) where: Base-Base interactions energy: -530.864 where: short stacking energy: -184.793 Base-Backbone interact. energy: 1.106 local terms energy: -220.783563 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -50.249 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -709.805575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.805575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.960017 (E_RNA) where: Base-Base interactions energy: -477.629 where: short stacking energy: -195.053 Base-Backbone interact. energy: -2.004 local terms energy: -231.327304 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 1.154 (S_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: 457 Temperature: 1.000000 Total energy: -694.508063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.508063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.778184 (E_RNA) where: Base-Base interactions energy: -488.647 where: short stacking energy: -177.929 Base-Backbone interact. energy: -2.948 local terms energy: -204.183018 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.068 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -622.270136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.270136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.647749 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -164.704 Base-Backbone interact. energy: -1.703 local terms energy: -185.255278 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -41.716 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -650.719125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.719125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.574950 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -157.960 Base-Backbone interact. energy: -1.511 local terms energy: -209.017118 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -49.077 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: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -600.674131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666815 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.032 local terms energy: -191.252014 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -51.205 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -588.539065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.539065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105272 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -154.863 Base-Backbone interact. energy: 2.924 local terms energy: -180.785999 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -43.725 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -569.328006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318433 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -141.997 Base-Backbone interact. energy: 0.533 local terms energy: -176.591633 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -30.623 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -484.033997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.033997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.125862 (E_RNA) where: Base-Base interactions energy: -334.708 where: short stacking energy: -133.452 Base-Backbone interact. energy: 3.614 local terms energy: -154.031473 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -27.529 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: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -503.922362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.516257 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.821 local terms energy: -161.990086 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -30.471 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -745.980474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.980474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.437295 (E_RNA) where: Base-Base interactions energy: -524.001 where: short stacking energy: -193.537 Base-Backbone interact. energy: -1.124 local terms energy: -221.311873 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 0.457 (S_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: 458 Temperature: 0.950000 Total energy: -701.281301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.281301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.453546 (E_RNA) where: Base-Base interactions energy: -486.840 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.897 local terms energy: -214.716271 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -61.975 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: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -684.538178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.933091 (E_RNA) where: Base-Base interactions energy: -485.082 where: short stacking energy: -182.934 Base-Backbone interact. energy: -0.906 local terms energy: -199.945090 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -49.401 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -659.536519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.536519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.280203 (E_RNA) where: Base-Base interactions energy: -468.935 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.703 local terms energy: -190.641659 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -47.936 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -645.970210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.970210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.027989 (E_RNA) where: Base-Base interactions energy: -458.335 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.729 local terms energy: -187.963948 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -45.113 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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -608.559884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215105 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -164.142 Base-Backbone interact. energy: 0.718 local terms energy: -185.805136 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -44.524 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -599.189588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590196 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.924 local terms energy: -191.234663 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -46.093 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: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -568.313229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.313229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562910 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.172 local terms energy: -173.088477 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -38.750 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -542.179047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.349500 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.215 local terms energy: -158.604377 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -35.485 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -497.977813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.977813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.957822 (E_RNA) where: Base-Base interactions energy: -345.052 where: short stacking energy: -117.203 Base-Backbone interact. energy: 1.067 local terms energy: -154.972814 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -36.951 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: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -744.220519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.220519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.172949 (E_RNA) where: Base-Base interactions energy: -518.070 where: short stacking energy: -193.781 Base-Backbone interact. energy: -0.428 local terms energy: -226.674636 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -56.506 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -709.733219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.733219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.384864 (E_RNA) where: Base-Base interactions energy: -492.821 where: short stacking energy: -181.852 Base-Backbone interact. energy: -1.004 local terms energy: -216.560678 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -62.389 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: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -680.930589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.930589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.025689 (E_RNA) where: Base-Base interactions energy: -477.024 where: short stacking energy: -182.650 Base-Backbone interact. energy: -0.338 local terms energy: -204.664053 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -53.982 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -662.521827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.521827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.785872 (E_RNA) where: Base-Base interactions energy: -454.043 where: short stacking energy: -169.379 Base-Backbone interact. energy: -1.643 local terms energy: -208.100556 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 1.264 (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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -644.287388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.287388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.895652 (E_RNA) where: Base-Base interactions energy: -459.325 where: short stacking energy: -162.993 Base-Backbone interact. energy: 0.072 local terms energy: -185.643437 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.608 (S_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: 459 Temperature: 1.150000 Total energy: -610.877501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.877501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868615 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -159.337 Base-Backbone interact. energy: -1.187 local terms energy: -192.097995 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.173 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -579.887204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959647 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.605 local terms energy: -169.358704 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -41.683 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: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -599.809797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.507857 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -138.856 Base-Backbone interact. energy: -2.246 local terms energy: -175.273716 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -39.936 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -524.123703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.123703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.117484 (E_RNA) where: Base-Base interactions energy: -361.306 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.466 local terms energy: -163.345320 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -38.969 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -519.407569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.407569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.498827 (E_RNA) where: Base-Base interactions energy: -361.175 where: short stacking energy: -132.733 Base-Backbone interact. energy: -2.646 local terms energy: -156.678048 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -744.047017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.047017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.591651 (E_RNA) where: Base-Base interactions energy: -525.641 where: short stacking energy: -190.223 Base-Backbone interact. energy: 0.029 local terms energy: -218.978851 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -59.889 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -716.992316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.992316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.494082 (E_RNA) where: Base-Base interactions energy: -505.153 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.817 local terms energy: -211.523620 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -54.376 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: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -679.781738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.781738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.640137 (E_RNA) where: Base-Base interactions energy: -466.788 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.565 local terms energy: -213.287706 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -49.798 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: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -665.375578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.375578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.012956 (E_RNA) where: Base-Base interactions energy: -455.145 where: short stacking energy: -171.694 Base-Backbone interact. energy: 2.637 local terms energy: -213.504847 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -50.525 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -634.644212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.644212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.525785 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -169.149 Base-Backbone interact. energy: 0.301 local terms energy: -200.423911 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -51.890 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: 460 Temperature: 1.150000 Total energy: -618.648674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.648674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.769462 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -168.755 Base-Backbone interact. energy: -3.558 local terms energy: -193.699061 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.267 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -582.584443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135214 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -162.534 Base-Backbone interact. energy: -1.174 local terms energy: -177.300294 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -45.537 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -561.425782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.425782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.451336 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -150.063 Base-Backbone interact. energy: 7.290 local terms energy: -147.871865 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -35.921 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -539.257587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481713 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.364 local terms energy: -148.512834 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -32.374 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: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -509.138094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.138094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.063046 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.451 local terms energy: -146.748963 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -38.603 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -734.297868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.297868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.410261 (E_RNA) where: Base-Base interactions energy: -508.380 where: short stacking energy: -189.961 Base-Backbone interact. energy: -1.367 local terms energy: -224.663792 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -58.274 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -699.238983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.238983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.526459 (E_RNA) where: Base-Base interactions energy: -489.335 where: short stacking energy: -177.401 Base-Backbone interact. energy: -2.762 local terms energy: -207.429453 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -54.530 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -686.905564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.905564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.432744 (E_RNA) where: Base-Base interactions energy: -471.911 where: short stacking energy: -177.765 Base-Backbone interact. energy: 1.999 local terms energy: -217.521168 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -50.959 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -636.284801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.284801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.586235 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.252 local terms energy: -197.863763 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -47.213 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -645.395028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.395028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.926053 (E_RNA) where: Base-Base interactions energy: -451.851 where: short stacking energy: -167.164 Base-Backbone interact. energy: -2.157 local terms energy: -192.917830 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -47.141 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -621.687998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.687998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134582 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -154.965 Base-Backbone interact. energy: 0.855 local terms energy: -197.618670 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -40.597 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: 461 Temperature: 1.200000 Total energy: -570.712484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455140 (E_RNA) where: Base-Base interactions energy: -385.331 where: short stacking energy: -152.468 Base-Backbone interact. energy: -1.416 local terms energy: -184.707989 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -43.211 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -580.584003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137748 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -155.028 Base-Backbone interact. energy: 1.539 local terms energy: -176.359777 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 1.554 (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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -545.093579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243963 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -134.870 Base-Backbone interact. energy: -1.994 local terms energy: -174.394685 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -523.131121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.131121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.970490 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -140.622 Base-Backbone interact. energy: -1.306 local terms energy: -147.424666 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -36.589 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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -725.614366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.614366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.650242 (E_RNA) where: Base-Base interactions energy: -514.837 where: short stacking energy: -180.808 Base-Backbone interact. energy: -0.643 local terms energy: -211.170256 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -51.408 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -698.792917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.792917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.156951 (E_RNA) where: Base-Base interactions energy: -490.414 where: short stacking energy: -195.262 Base-Backbone interact. energy: 0.267 local terms energy: -209.009971 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -52.021 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -700.639689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.639689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.532507 (E_RNA) where: Base-Base interactions energy: -481.757 where: short stacking energy: -183.880 Base-Backbone interact. energy: -0.372 local terms energy: -219.403667 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -58.509 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: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -651.519040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.519040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.107143 (E_RNA) where: Base-Base interactions energy: -449.267 where: short stacking energy: -179.340 Base-Backbone interact. energy: -1.138 local terms energy: -201.702750 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -650.584437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.584437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.471077 (E_RNA) where: Base-Base interactions energy: -457.594 where: short stacking energy: -172.580 Base-Backbone interact. energy: -1.000 local terms energy: -192.876623 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. 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: -604.546318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.546318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001806 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -169.168 Base-Backbone interact. energy: 1.781 local terms energy: -191.735499 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -47.667 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -596.540827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814503 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -171.000 Base-Backbone interact. energy: 1.493 local terms energy: -172.647563 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -40.543 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -566.583718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.583718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621190 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.436 local terms energy: -165.436957 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -45.020 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: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -550.633067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.410668 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -141.336 Base-Backbone interact. energy: 0.591 local terms energy: -166.551102 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -36.204 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -544.109941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845401 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -149.702 Base-Backbone interact. energy: 4.816 local terms energy: -169.994531 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -731.515815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.515815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.209160 (E_RNA) where: Base-Base interactions energy: -517.459 where: short stacking energy: -178.901 Base-Backbone interact. energy: -0.190 local terms energy: -214.559577 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -51.940 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -703.329995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.329995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.126060 (E_RNA) where: Base-Base interactions energy: -490.529 where: short stacking energy: -179.869 Base-Backbone interact. energy: 0.905 local terms energy: -214.501506 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -56.763 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -688.055163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.055163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.734588 (E_RNA) where: Base-Base interactions energy: -493.558 where: short stacking energy: -187.208 Base-Backbone interact. energy: -1.918 local terms energy: -193.258831 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -48.483 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -650.569544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.569544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.100362 (E_RNA) where: Base-Base interactions energy: -455.996 where: short stacking energy: -179.717 Base-Backbone interact. energy: 0.715 local terms energy: -196.819459 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.905 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -638.499525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.499525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.678919 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.263 local terms energy: -201.467131 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -53.597 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -602.119721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.119721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.591458 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -151.742 Base-Backbone interact. energy: 1.172 local terms energy: -187.140718 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -602.925570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813624 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.326 local terms energy: -181.469903 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.978 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -594.943127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.943127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280467 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.102 local terms energy: -175.026199 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -46.527 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -556.222476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739162 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -159.726 Base-Backbone interact. energy: 0.589 local terms energy: -177.349872 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 4.517 (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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -525.235308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638423 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.962 local terms energy: -161.602572 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 1.403 (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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -728.582269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.582269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.450306 (E_RNA) where: Base-Base interactions energy: -508.929 where: short stacking energy: -191.516 Base-Backbone interact. energy: -1.453 local terms energy: -220.068849 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 1.868 (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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -727.847373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.847373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.411415 (E_RNA) where: Base-Base interactions energy: -509.096 where: short stacking energy: -180.143 Base-Backbone interact. energy: -0.738 local terms energy: -218.577660 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -57.439 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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -683.797692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.797692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.869479 (E_RNA) where: Base-Base interactions energy: -481.085 where: short stacking energy: -175.688 Base-Backbone interact. energy: 1.452 local terms energy: -204.236241 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -645.349432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.349432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.341538 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -161.780 Base-Backbone interact. energy: -1.236 local terms energy: -204.491325 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -49.615 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: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -629.910266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.910266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.620417 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -168.424 Base-Backbone interact. energy: 1.278 local terms energy: -190.950062 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -47.580 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -611.948089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.948089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.958595 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.820 local terms energy: -185.653897 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -40.846 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -610.335455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.343736 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -153.459 Base-Backbone interact. energy: -1.592 local terms energy: -193.139233 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -590.919065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617335 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -165.682 Base-Backbone interact. energy: -1.765 local terms energy: -182.454211 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -43.741 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -542.736563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.736563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582220 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -136.057 Base-Backbone interact. energy: -1.482 local terms energy: -155.959453 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -37.272 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -531.699296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.699296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.920856 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.643 local terms energy: -160.482423 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -35.780 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -728.308850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.308850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.769488 (E_RNA) where: Base-Base interactions energy: -507.739 where: short stacking energy: -179.762 Base-Backbone interact. energy: 0.009 local terms energy: -221.039287 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -58.053 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -714.425943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.425943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.369111 (E_RNA) where: Base-Base interactions energy: -514.404 where: short stacking energy: -180.900 Base-Backbone interact. energy: -0.321 local terms energy: -200.643670 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -55.671 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -696.145959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.145959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.099327 (E_RNA) where: Base-Base interactions energy: -498.470 where: short stacking energy: -173.661 Base-Backbone interact. energy: 1.943 local terms energy: -200.571860 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -52.736 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -677.850280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.850280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.112618 (E_RNA) where: Base-Base interactions energy: -466.538 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.672 local terms energy: -210.903013 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -53.721 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -620.886659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.886659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.544714 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -154.771 Base-Backbone interact. energy: -1.343 local terms energy: -197.942925 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -608.631969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.078635 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.392 local terms energy: -180.176596 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -38.820 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: 465 Temperature: 1.200000 Total energy: -587.314983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352767 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -153.683 Base-Backbone interact. energy: -1.546 local terms energy: -180.232501 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -44.211 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -569.566507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262703 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -149.078 Base-Backbone interact. energy: 1.951 local terms energy: -177.307492 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -47.425 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -563.013607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101176 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.245 local terms energy: -153.758196 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -41.404 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -531.160474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.160474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135884 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -147.049 Base-Backbone interact. energy: 0.320 local terms energy: -156.877615 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -44.364 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -708.918961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.918961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.597659 (E_RNA) where: Base-Base interactions energy: -488.433 where: short stacking energy: -190.844 Base-Backbone interact. energy: -2.665 local terms energy: -218.499291 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -59.407 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: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -707.101105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.101105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.099145 (E_RNA) where: Base-Base interactions energy: -494.373 where: short stacking energy: -181.822 Base-Backbone interact. energy: -0.422 local terms energy: -213.303818 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -53.534 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -663.391334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.391334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.905943 (E_RNA) where: Base-Base interactions energy: -472.454 where: short stacking energy: -159.606 Base-Backbone interact. energy: -1.172 local terms energy: -190.279377 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -49.819 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: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -656.555511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.555511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.869217 (E_RNA) where: Base-Base interactions energy: -453.524 where: short stacking energy: -165.952 Base-Backbone interact. energy: -2.238 local terms energy: -201.107385 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -52.587 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -634.156334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.156334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.691331 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.244 local terms energy: -201.386232 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -48.376 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: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -615.477191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.477191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.102916 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -152.061 Base-Backbone interact. energy: 2.739 local terms energy: -193.262652 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -47.617 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -609.271459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.271459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998461 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.933 local terms energy: -187.956319 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 2.727 (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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -546.152030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.152030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752856 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -137.094 Base-Backbone interact. energy: -1.190 local terms energy: -173.357735 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -555.335255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752417 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -151.848 Base-Backbone interact. energy: 2.523 local terms energy: -147.969989 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -35.061 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -513.132782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.132782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.917351 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -137.297 Base-Backbone interact. energy: 0.489 local terms energy: -133.559506 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -29.498 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -729.391788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.391788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.201806 (E_RNA) where: Base-Base interactions energy: -499.444 where: short stacking energy: -189.676 Base-Backbone interact. energy: 1.060 local terms energy: -231.817959 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -60.147 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -700.542673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.542673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.982775 (E_RNA) where: Base-Base interactions energy: -482.706 where: short stacking energy: -181.087 Base-Backbone interact. energy: -0.097 local terms energy: -218.179852 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -50.096 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: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -686.849200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.849200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.894758 (E_RNA) where: Base-Base interactions energy: -478.144 where: short stacking energy: -188.323 Base-Backbone interact. energy: -0.430 local terms energy: -209.320282 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -52.343 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -638.792280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.792280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.879234 (E_RNA) where: Base-Base interactions energy: -463.720 where: short stacking energy: -161.871 Base-Backbone interact. energy: -3.765 local terms energy: -172.394348 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -36.096 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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -618.025439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.025439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.606855 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.976 local terms energy: -188.181628 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -41.224 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: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -632.444993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.444993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.057245 (E_RNA) where: Base-Base interactions energy: -448.324 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.933 local terms energy: -183.800970 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -44.461 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -605.608414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.608414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596007 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -159.369 Base-Backbone interact. energy: 1.137 local terms energy: -174.006124 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -44.583 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -603.627553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942318 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.284 local terms energy: -183.311923 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -41.981 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -527.192661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977928 (E_RNA) where: Base-Base interactions energy: -350.404 where: short stacking energy: -129.239 Base-Backbone interact. energy: -0.397 local terms energy: -177.177099 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -31.953 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -528.925252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.925252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.641823 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -138.236 Base-Backbone interact. energy: 0.060 local terms energy: -155.333742 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.622 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -718.274232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.274232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.180169 (E_RNA) where: Base-Base interactions energy: -490.537 where: short stacking energy: -179.677 Base-Backbone interact. energy: -0.790 local terms energy: -227.853258 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -56.420 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: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -698.796860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.796860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.457285 (E_RNA) where: Base-Base interactions energy: -484.168 where: short stacking energy: -181.772 Base-Backbone interact. energy: -0.857 local terms energy: -214.432610 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -54.796 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: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -669.304931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.304931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.503440 (E_RNA) where: Base-Base interactions energy: -457.363 where: short stacking energy: -183.079 Base-Backbone interact. energy: -0.098 local terms energy: -212.041697 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. 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: -623.356189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.356189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.054625 (E_RNA) where: Base-Base interactions energy: -450.721 where: short stacking energy: -163.243 Base-Backbone interact. energy: -1.680 local terms energy: -171.653673 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -36.979 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -630.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.493809 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.891 local terms energy: -189.848772 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.981 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: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -638.401543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.401543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.017609 (E_RNA) where: Base-Base interactions energy: -447.609 where: short stacking energy: -162.075 Base-Backbone interact. energy: -2.316 local terms energy: -189.092243 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.424 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -633.454916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.454916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.867701 (E_RNA) where: Base-Base interactions energy: -448.921 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.342 local terms energy: -184.605174 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -53.337 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: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -573.618340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.556359 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -153.624 Base-Backbone interact. energy: 0.724 local terms energy: -173.420731 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -38.521 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -550.366181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.366181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.492232 (E_RNA) where: Base-Base interactions energy: -373.864 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.360 local terms energy: -177.268147 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -45.498 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -507.211688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.211688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.154370 (E_RNA) where: Base-Base interactions energy: -353.661 where: short stacking energy: -142.218 Base-Backbone interact. energy: 0.560 local terms energy: -155.052842 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -37.989 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -717.766180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.766180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.916080 (E_RNA) where: Base-Base interactions energy: -504.032 where: short stacking energy: -186.792 Base-Backbone interact. energy: -0.634 local terms energy: -213.250329 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -55.144 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: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -704.577179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.577179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.958276 (E_RNA) where: Base-Base interactions energy: -511.498 where: short stacking energy: -181.386 Base-Backbone interact. energy: -0.326 local terms energy: -193.134553 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -672.051055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.051055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.990924 (E_RNA) where: Base-Base interactions energy: -478.773 where: short stacking energy: -182.049 Base-Backbone interact. energy: -0.964 local terms energy: -193.254146 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -636.405585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.405585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.204634 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -163.589 Base-Backbone interact. energy: -1.187 local terms energy: -191.818664 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.320 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: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -623.432140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.432140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.266842 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -167.661 Base-Backbone interact. energy: 0.368 local terms energy: -187.259100 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. 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: -621.979261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.979261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.776109 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -159.280 Base-Backbone interact. energy: -1.558 local terms energy: -180.759705 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -41.271 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -607.628668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.873750 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.548 local terms energy: -193.873647 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -554.623699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.989651 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -145.121 Base-Backbone interact. energy: 0.201 local terms energy: -173.944661 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -35.908 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -572.978977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.863351 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.869 local terms energy: -171.657625 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -29.176 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -520.308646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.308646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.511627 (E_RNA) where: Base-Base interactions energy: -376.542 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.492 local terms energy: -146.477964 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 3.203 (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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -724.690381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.690381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.463013 (E_RNA) where: Base-Base interactions energy: -507.406 where: short stacking energy: -191.413 Base-Backbone interact. energy: -0.303 local terms energy: -217.754127 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -55.517 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: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -723.410142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.410142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.287915 (E_RNA) where: Base-Base interactions energy: -505.876 where: short stacking energy: -189.511 Base-Backbone interact. energy: 2.180 local terms energy: -220.592217 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -60.124 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -665.794464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.794464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.155789 (E_RNA) where: Base-Base interactions energy: -455.151 where: short stacking energy: -176.190 Base-Backbone interact. energy: -0.245 local terms energy: -210.760314 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -49.837 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -650.218408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.218408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.611816 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -186.058 Base-Backbone interact. energy: -1.408 local terms energy: -208.165535 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -58.218 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -641.441758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.441758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.428368 (E_RNA) where: Base-Base interactions energy: -451.990 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.590 local terms energy: -189.847914 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -43.516 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -628.528818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.528818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.127269 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -168.895 Base-Backbone interact. energy: -2.543 local terms energy: -186.955121 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -48.161 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: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -601.785208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336864 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -152.738 Base-Backbone interact. energy: 2.783 local terms energy: -189.747700 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -44.396 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: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -528.862351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.862351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131650 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -145.613 Base-Backbone interact. energy: -1.474 local terms energy: -165.610100 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.384 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -590.311418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694835 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.480 local terms energy: -177.699076 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.383 (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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -523.120145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.120145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.391237 (E_RNA) where: Base-Base interactions energy: -336.985 where: short stacking energy: -132.276 Base-Backbone interact. energy: 2.545 local terms energy: -189.950736 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -736.262751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.262751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.604172 (E_RNA) where: Base-Base interactions energy: -514.965 where: short stacking energy: -199.781 Base-Backbone interact. energy: 3.583 local terms energy: -225.221477 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -56.807 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -716.832352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.832352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.152641 (E_RNA) where: Base-Base interactions energy: -496.995 where: short stacking energy: -180.488 Base-Backbone interact. energy: -0.534 local terms energy: -219.623644 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.320 (S_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: -667.988527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.988527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.186583 (E_RNA) where: Base-Base interactions energy: -465.587 where: short stacking energy: -179.140 Base-Backbone interact. energy: -2.286 local terms energy: -200.314165 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -48.729 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -666.419434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.419434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.907005 (E_RNA) where: Base-Base interactions energy: -466.856 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.432 local terms energy: -199.618843 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -632.582870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.582870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.194427 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -167.152 Base-Backbone interact. energy: 3.011 local terms energy: -195.506016 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -53.409 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -610.559999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.559999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.887903 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.449 local terms energy: -184.815310 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -40.448 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: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -615.945825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.144469 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.054 local terms energy: -181.324696 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -46.062 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -568.995463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.995463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458499 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -161.292 Base-Backbone interact. energy: 0.378 local terms energy: -172.884264 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -44.459 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -539.414639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.414639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009631 (E_RNA) where: Base-Base interactions energy: -377.033 where: short stacking energy: -155.610 Base-Backbone interact. energy: -1.332 local terms energy: -164.644333 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -43.932 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -537.473824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.473824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.354796 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -141.412 Base-Backbone interact. energy: 1.624 local terms energy: -167.146838 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -40.109 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -718.045364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.045364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.381234 (E_RNA) where: Base-Base interactions energy: -503.706 where: short stacking energy: -187.364 Base-Backbone interact. energy: -1.804 local terms energy: -213.871234 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 1.336 (S_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: 472 Temperature: 0.950000 Total energy: -719.098472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.098472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.912218 (E_RNA) where: Base-Base interactions energy: -493.288 where: short stacking energy: -180.772 Base-Backbone interact. energy: -1.531 local terms energy: -225.093059 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -59.125 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: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -683.029616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.029616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.599212 (E_RNA) where: Base-Base interactions energy: -469.307 where: short stacking energy: -171.742 Base-Backbone interact. energy: -1.914 local terms energy: -212.378344 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -52.388 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: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -642.639098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.639098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.324916 (E_RNA) where: Base-Base interactions energy: -445.809 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.923 local terms energy: -196.592979 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -46.212 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -633.676100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.676100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.164554 (E_RNA) where: Base-Base interactions energy: -442.040 where: short stacking energy: -167.888 Base-Backbone interact. energy: 0.273 local terms energy: -192.396878 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.488 (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: 472 Temperature: 1.150000 Total energy: -604.904886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227109 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.905 local terms energy: -182.426820 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -37.682 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: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -610.529526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.529526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.196257 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.483 local terms energy: -182.098663 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -48.149 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: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -602.066262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176778 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -158.372 Base-Backbone interact. energy: -1.374 local terms energy: -179.178163 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 1.111 (S_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: 472 Temperature: 1.300000 Total energy: -537.781701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.781701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.965256 (E_RNA) where: Base-Base interactions energy: -380.462 where: short stacking energy: -141.217 Base-Backbone interact. energy: 1.707 local terms energy: -160.209651 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -38.201 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -543.738542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.738542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917882 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -136.853 Base-Backbone interact. energy: -1.391 local terms energy: -162.902280 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -42.130 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: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -722.342720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.342720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.198874 (E_RNA) where: Base-Base interactions energy: -508.854 where: short stacking energy: -182.835 Base-Backbone interact. energy: -0.542 local terms energy: -214.803185 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -55.835 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: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -697.559754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.559754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.138868 (E_RNA) where: Base-Base interactions energy: -475.269 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.942 local terms energy: -221.927892 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -57.670 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: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -697.524280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.524280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.146319 (E_RNA) where: Base-Base interactions energy: -471.048 where: short stacking energy: -183.313 Base-Backbone interact. energy: -1.981 local terms energy: -225.116979 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -56.714 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -661.190141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.190141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.597426 (E_RNA) where: Base-Base interactions energy: -458.186 where: short stacking energy: -166.866 Base-Backbone interact. energy: 0.945 local terms energy: -205.355615 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.809 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -677.754817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.754817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.013817 (E_RNA) where: Base-Base interactions energy: -474.595 where: short stacking energy: -183.090 Base-Backbone interact. energy: -1.703 local terms energy: -202.715394 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 1.259 (S_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: -621.262510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.262510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.564512 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -160.554 Base-Backbone interact. energy: 1.563 local terms energy: -186.325332 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -42.660 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -603.856696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.856696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093683 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.496 local terms energy: -164.338559 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.237 (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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -571.419232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.419232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361739 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -142.560 Base-Backbone interact. energy: -1.795 local terms energy: -173.774154 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -36.112 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -556.623775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107955 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.695 local terms energy: -168.110850 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -43.787 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -562.777412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.342995 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -163.024 Base-Backbone interact. energy: 1.094 local terms energy: -158.417134 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -48.058 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -730.739678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.739678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.327467 (E_RNA) where: Base-Base interactions energy: -525.467 where: short stacking energy: -176.190 Base-Backbone interact. energy: -1.497 local terms energy: -204.363023 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.588 (S_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: 474 Temperature: 0.950000 Total energy: -679.098160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.098160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.766730 (E_RNA) where: Base-Base interactions energy: -468.544 where: short stacking energy: -179.316 Base-Backbone interact. energy: -0.797 local terms energy: -211.425378 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -51.238 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: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -684.073929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.073929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.273151 (E_RNA) where: Base-Base interactions energy: -470.030 where: short stacking energy: -173.562 Base-Backbone interact. energy: -2.312 local terms energy: -211.930589 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -675.322853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.322853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.478371 (E_RNA) where: Base-Base interactions energy: -464.401 where: short stacking energy: -175.725 Base-Backbone interact. energy: 3.862 local terms energy: -214.938577 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: 0.156 (S_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: 474 Temperature: 1.100000 Total energy: -631.780336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.780336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.780917 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -168.924 Base-Backbone interact. energy: 0.323 local terms energy: -191.925361 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -47.613 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -615.583390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.583390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.265932 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -147.639 Base-Backbone interact. energy: -1.766 local terms energy: -188.833758 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -43.329 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: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -578.857085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973104 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -147.404 Base-Backbone interact. energy: -1.703 local terms energy: -183.737324 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -37.752 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -600.228789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828897 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -159.876 Base-Backbone interact. energy: 1.067 local terms energy: -179.443100 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -34.076 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: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -562.962954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.962954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584441 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.072 local terms energy: -171.410221 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -34.935 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -507.151496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.151496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898019 (E_RNA) where: Base-Base interactions energy: -344.860 where: short stacking energy: -120.983 Base-Backbone interact. energy: -1.110 local terms energy: -161.928753 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -30.181 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -720.262415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.262415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.042909 (E_RNA) where: Base-Base interactions energy: -501.061 where: short stacking energy: -181.055 Base-Backbone interact. energy: 0.029 local terms energy: -220.011204 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -51.126 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: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -700.354268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.354268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.624717 (E_RNA) where: Base-Base interactions energy: -503.846 where: short stacking energy: -175.005 Base-Backbone interact. energy: -1.290 local terms energy: -195.488675 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -50.621 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: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -678.005247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.005247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.157268 (E_RNA) where: Base-Base interactions energy: -466.148 where: short stacking energy: -179.396 Base-Backbone interact. energy: -0.484 local terms energy: -211.525458 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -46.255 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -671.276394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.276394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.382754 (E_RNA) where: Base-Base interactions energy: -465.859 where: short stacking energy: -179.434 Base-Backbone interact. energy: 2.406 local terms energy: -208.930085 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -57.635 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -623.832207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.832207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.839252 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -156.202 Base-Backbone interact. energy: 6.317 local terms energy: -198.859354 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -46.511 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: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -619.808696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.808696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.514005 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -150.952 Base-Backbone interact. energy: -1.891 local terms energy: -189.576905 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -46.537 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -599.834925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352940 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -173.393 Base-Backbone interact. energy: -1.246 local terms energy: -186.385524 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -581.598606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348136 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -153.077 Base-Backbone interact. energy: -1.173 local terms energy: -182.794717 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.422 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -539.501298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.501298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848644 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.002 local terms energy: -174.723127 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.347 (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: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -478.116402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.116402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.737255 (E_RNA) where: Base-Base interactions energy: -316.750 where: short stacking energy: -115.388 Base-Backbone interact. energy: 0.268 local terms energy: -164.255085 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -26.737 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -708.620228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.620228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.060354 (E_RNA) where: Base-Base interactions energy: -489.291 where: short stacking energy: -190.755 Base-Backbone interact. energy: -1.718 local terms energy: -218.050974 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -55.580 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -716.684296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.684296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.037851 (E_RNA) where: Base-Base interactions energy: -496.642 where: short stacking energy: -188.964 Base-Backbone interact. energy: -1.334 local terms energy: -219.061516 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -55.789 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -684.796217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.796217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.871728 (E_RNA) where: Base-Base interactions energy: -478.491 where: short stacking energy: -180.395 Base-Backbone interact. energy: -0.915 local terms energy: -206.465703 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -53.831 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: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -666.583047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.583047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.182557 (E_RNA) where: Base-Base interactions energy: -461.050 where: short stacking energy: -177.875 Base-Backbone interact. energy: -1.035 local terms energy: -205.097022 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -46.763 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -645.219615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.219615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.074702 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.885 local terms energy: -188.725488 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.427 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: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -623.157418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.157418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.519436 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -156.066 Base-Backbone interact. energy: -1.496 local terms energy: -185.995156 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.156 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: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -581.799824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.373418 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -153.917 Base-Backbone interact. energy: 1.314 local terms energy: -173.188669 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -39.059 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -568.854609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252300 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.700 local terms energy: -165.889661 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.398 (S_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: 476 Temperature: 1.300000 Total energy: -522.678693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.678693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.032621 (E_RNA) where: Base-Base interactions energy: -364.888 where: short stacking energy: -136.538 Base-Backbone interact. energy: 1.030 local terms energy: -161.174780 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -30.444 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: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -523.456814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.456814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.614486 (E_RNA) where: Base-Base interactions energy: -372.141 where: short stacking energy: -141.546 Base-Backbone interact. energy: 4.887 local terms energy: -157.361050 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -29.318 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -715.429578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.429578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.533364 (E_RNA) where: Base-Base interactions energy: -509.220 where: short stacking energy: -186.612 Base-Backbone interact. energy: -2.189 local terms energy: -206.123821 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -58.712 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: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -714.485943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.485943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.903326 (E_RNA) where: Base-Base interactions energy: -499.464 where: short stacking energy: -184.224 Base-Backbone interact. energy: -0.292 local terms energy: -215.146739 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -61.446 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -687.027467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.027467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.219826 (E_RNA) where: Base-Base interactions energy: -479.433 where: short stacking energy: -178.646 Base-Backbone interact. energy: -0.286 local terms energy: -207.500899 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.192 (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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -654.185227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.185227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.550314 (E_RNA) where: Base-Base interactions energy: -470.772 where: short stacking energy: -177.265 Base-Backbone interact. energy: -0.961 local terms energy: -183.817028 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.856 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -637.914454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.914454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.443635 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -168.585 Base-Backbone interact. energy: -1.781 local terms energy: -191.902704 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 1.529 (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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -635.016616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.016616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.507418 (E_RNA) where: Base-Base interactions energy: -452.910 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.372 local terms energy: -182.225221 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.791 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -600.603954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.603954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955806 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -146.922 Base-Backbone interact. energy: 0.356 local terms energy: -195.548699 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -45.060 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -560.448128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950716 (E_RNA) where: Base-Base interactions energy: -378.283 where: short stacking energy: -135.914 Base-Backbone interact. energy: -1.416 local terms energy: -181.252219 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -40.298 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: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -559.793735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663928 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -154.494 Base-Backbone interact. energy: -1.515 local terms energy: -160.235378 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -492.353698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.353698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.375772 (E_RNA) where: Base-Base interactions energy: -326.251 where: short stacking energy: -108.973 Base-Backbone interact. energy: -1.342 local terms energy: -166.782455 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 2.022 (S_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: 478 Temperature: 0.900000 Total energy: -719.925099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.925099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.846294 (E_RNA) where: Base-Base interactions energy: -505.212 where: short stacking energy: -177.668 Base-Backbone interact. energy: -3.681 local terms energy: -211.953337 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -49.933 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: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -696.157873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.157873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.551288 (E_RNA) where: Base-Base interactions energy: -493.865 where: short stacking energy: -187.057 Base-Backbone interact. energy: -1.630 local terms energy: -201.056077 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -52.827 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -664.858232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.858232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.268226 (E_RNA) where: Base-Base interactions energy: -457.432 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.414 local terms energy: -207.421524 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -46.506 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: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -672.812615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.812615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.958270 (E_RNA) where: Base-Base interactions energy: -452.777 where: short stacking energy: -164.420 Base-Backbone interact. energy: -2.578 local terms energy: -217.602481 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.146 (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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -648.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.135067 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.088 local terms energy: -204.400704 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -50.818 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: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -621.590572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.590572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.985318 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -163.048 Base-Backbone interact. energy: -1.926 local terms energy: -186.065249 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -45.054 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: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -594.619699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.619699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.921311 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.844 local terms energy: -180.020607 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -43.049 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -566.238630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008024 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -156.428 Base-Backbone interact. energy: 1.032 local terms energy: -159.938244 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -37.870 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: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -566.478679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.478679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612940 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -154.392 Base-Backbone interact. energy: -1.071 local terms energy: -171.208740 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.134 (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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -517.661556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.333401 (E_RNA) where: Base-Base interactions energy: -346.996 where: short stacking energy: -135.718 Base-Backbone interact. energy: 1.036 local terms energy: -172.373585 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -35.952 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -723.126965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.126965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.762020 (E_RNA) where: Base-Base interactions energy: -494.424 where: short stacking energy: -182.838 Base-Backbone interact. energy: 4.695 local terms energy: -234.032690 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -51.376 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: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -698.573193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.573193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.483708 (E_RNA) where: Base-Base interactions energy: -482.970 where: short stacking energy: -184.354 Base-Backbone interact. energy: -2.521 local terms energy: -213.992684 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -54.098 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -657.456362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.456362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.369447 (E_RNA) where: Base-Base interactions energy: -453.197 where: short stacking energy: -172.655 Base-Backbone interact. energy: -1.683 local terms energy: -203.489081 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -46.732 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: 479 Temperature: 1.050000 Total energy: -648.369929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.369929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.639764 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -159.129 Base-Backbone interact. energy: 0.741 local terms energy: -210.337856 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -48.687 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -645.680847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.680847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.014552 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.416 local terms energy: -200.191338 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -51.599 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -646.652945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.652945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.061838 (E_RNA) where: Base-Base interactions energy: -451.950 where: short stacking energy: -181.574 Base-Backbone interact. energy: -0.415 local terms energy: -195.697790 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -604.553997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901758 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -156.780 Base-Backbone interact. energy: -1.483 local terms energy: -195.068781 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 1.348 (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: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -559.366262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534669 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.447 local terms energy: -168.251967 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -34.924 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -561.405611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347946 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -143.519 Base-Backbone interact. energy: 0.746 local terms energy: -162.130010 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -39.300 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -536.753656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.753656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415839 (E_RNA) where: Base-Base interactions energy: -379.920 where: short stacking energy: -148.507 Base-Backbone interact. energy: -1.116 local terms energy: -156.379751 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -43.478 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: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -711.240606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.240606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.248079 (E_RNA) where: Base-Base interactions energy: -484.286 where: short stacking energy: -183.995 Base-Backbone interact. energy: -2.245 local terms energy: -225.716884 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -50.439 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -695.542702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.542702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.091901 (E_RNA) where: Base-Base interactions energy: -508.753 where: short stacking energy: -194.446 Base-Backbone interact. energy: 3.662 local terms energy: -191.001065 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -52.272 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -664.066436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.066436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.812173 (E_RNA) where: Base-Base interactions energy: -455.962 where: short stacking energy: -170.876 Base-Backbone interact. energy: 0.580 local terms energy: -209.430418 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -653.473314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.473314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.917267 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.430 local terms energy: -209.416494 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -636.002449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.002449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.739744 (E_RNA) where: Base-Base interactions energy: -454.629 where: short stacking energy: -158.148 Base-Backbone interact. energy: 0.610 local terms energy: -183.720473 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -41.270 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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -635.063344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.063344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.579654 (E_RNA) where: Base-Base interactions energy: -449.103 where: short stacking energy: -166.485 Base-Backbone interact. energy: 1.251 local terms energy: -187.728215 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. 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: -576.384888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747215 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -153.638 Base-Backbone interact. energy: -1.037 local terms energy: -184.747082 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.486 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -572.266220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544253 (E_RNA) where: Base-Base interactions energy: -399.331 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.695 local terms energy: -172.517800 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -40.562 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -563.321066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716423 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -146.947 Base-Backbone interact. energy: -1.460 local terms energy: -169.458373 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -34.309 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -531.349326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.344255 (E_RNA) where: Base-Base interactions energy: -362.540 where: short stacking energy: -138.846 Base-Backbone interact. energy: -1.550 local terms energy: -169.254367 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -44.822 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: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -728.137080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.137080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.495177 (E_RNA) where: Base-Base interactions energy: -520.171 where: short stacking energy: -195.994 Base-Backbone interact. energy: 1.086 local terms energy: -209.410671 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -52.743 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -697.109225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.109225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.228106 (E_RNA) where: Base-Base interactions energy: -488.750 where: short stacking energy: -178.285 Base-Backbone interact. energy: -0.911 local terms energy: -208.566920 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -56.829 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: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -674.491875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.491875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.282314 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.877 local terms energy: -217.367082 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -53.052 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: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -631.194746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.194746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.452660 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -161.107 Base-Backbone interact. energy: 1.495 local terms energy: -191.707593 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -46.088 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: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -642.510106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.510106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.002880 (E_RNA) where: Base-Base interactions energy: -457.495 where: short stacking energy: -155.240 Base-Backbone interact. energy: 4.391 local terms energy: -189.898326 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -41.431 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: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -628.459104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.459104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.949367 (E_RNA) where: Base-Base interactions energy: -451.031 where: short stacking energy: -165.420 Base-Backbone interact. energy: -1.870 local terms energy: -176.049305 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.555 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -567.365991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520757 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -143.463 Base-Backbone interact. energy: -1.367 local terms energy: -144.535917 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -573.387565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.020001 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.428 local terms energy: -157.227559 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -41.139 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: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -550.041356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901284 (E_RNA) where: Base-Base interactions energy: -385.074 where: short stacking energy: -137.690 Base-Backbone interact. energy: 0.963 local terms energy: -166.790981 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -43.667 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -502.951614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.607708 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -121.009 Base-Backbone interact. energy: 1.088 local terms energy: -169.567356 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -714.757058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.757058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.815761 (E_RNA) where: Base-Base interactions energy: -506.371 where: short stacking energy: -182.622 Base-Backbone interact. energy: 1.462 local terms energy: -210.906687 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -57.325 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: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -700.496520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.496520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.216519 (E_RNA) where: Base-Base interactions energy: -497.399 where: short stacking energy: -174.096 Base-Backbone interact. energy: -1.448 local terms energy: -202.369459 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -52.201 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: 482 Temperature: 1.000000 Total energy: -654.490601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.490601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.841975 (E_RNA) where: Base-Base interactions energy: -465.919 where: short stacking energy: -184.684 Base-Backbone interact. energy: -0.702 local terms energy: -188.221000 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.700 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -670.202085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.202085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.932169 (E_RNA) where: Base-Base interactions energy: -463.130 where: short stacking energy: -181.717 Base-Backbone interact. energy: 2.241 local terms energy: -210.042784 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -55.801 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: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -666.563585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.563585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.277179 (E_RNA) where: Base-Base interactions energy: -463.774 where: short stacking energy: -188.895 Base-Backbone interact. energy: -0.795 local terms energy: -203.708924 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 1.714 (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: 482 Temperature: 1.150000 Total energy: -630.107211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.107211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.625255 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -165.667 Base-Backbone interact. energy: -1.346 local terms energy: -170.062376 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.857 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -587.924543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908259 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.637 local terms energy: -173.240642 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.486 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -557.304087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244029 (E_RNA) where: Base-Base interactions energy: -387.021 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.565 local terms energy: -170.657495 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -538.901652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671813 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -152.055 Base-Backbone interact. energy: 1.668 local terms energy: -160.918836 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -42.124 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: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -510.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.279386 (E_RNA) where: Base-Base interactions energy: -366.002 where: short stacking energy: -127.537 Base-Backbone interact. energy: -3.051 local terms energy: -143.226322 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -27.850 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -716.561706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.561706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.528441 (E_RNA) where: Base-Base interactions energy: -500.425 where: short stacking energy: -197.100 Base-Backbone interact. energy: -0.903 local terms energy: -216.200674 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -704.176778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.176778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.226761 (E_RNA) where: Base-Base interactions energy: -491.256 where: short stacking energy: -183.279 Base-Backbone interact. energy: 1.634 local terms energy: -215.605146 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -56.887 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: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -688.537361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.537361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.346342 (E_RNA) where: Base-Base interactions energy: -491.346 where: short stacking energy: -167.472 Base-Backbone interact. energy: -2.910 local terms energy: -195.090804 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -49.857 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -675.163903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.163903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.148100 (E_RNA) where: Base-Base interactions energy: -475.468 where: short stacking energy: -169.024 Base-Backbone interact. energy: 0.122 local terms energy: -200.802649 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -58.976 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -657.303046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.303046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.820437 (E_RNA) where: Base-Base interactions energy: -458.500 where: short stacking energy: -176.535 Base-Backbone interact. energy: -0.113 local terms energy: -199.207978 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -50.698 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -618.094763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.094763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.348964 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.710 local terms energy: -189.768428 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -45.884 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -601.529019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.214000 (E_RNA) where: Base-Base interactions energy: -414.058 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.955 local terms energy: -187.201050 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.969 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -579.525493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.910428 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.366 local terms energy: -187.542970 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -44.850 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -539.916663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660343 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.528 local terms energy: -171.678837 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -31.524 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: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -505.620881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.620881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.051126 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -135.618 Base-Backbone interact. energy: 2.698 local terms energy: -155.158892 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 1.430 (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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -724.497126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.497126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.726812 (E_RNA) where: Base-Base interactions energy: -512.390 where: short stacking energy: -183.497 Base-Backbone interact. energy: 0.120 local terms energy: -212.456424 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -58.375 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: 484 Temperature: 0.950000 Total energy: -696.031550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.031550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.907527 (E_RNA) where: Base-Base interactions energy: -477.275 where: short stacking energy: -189.250 Base-Backbone interact. energy: -0.825 local terms energy: -218.807921 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -57.416 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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -665.482332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.482332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.437935 (E_RNA) where: Base-Base interactions energy: -446.418 where: short stacking energy: -180.539 Base-Backbone interact. energy: -0.042 local terms energy: -219.977228 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.956 (S_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: 484 Temperature: 1.050000 Total energy: -702.902884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.902884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.899231 (E_RNA) where: Base-Base interactions energy: -475.761 where: short stacking energy: -187.592 Base-Backbone interact. energy: -2.487 local terms energy: -225.650824 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.996 (S_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: 484 Temperature: 1.100000 Total energy: -665.358196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.358196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.057517 (E_RNA) where: Base-Base interactions energy: -467.724 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.470 local terms energy: -197.864080 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.699 (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: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -600.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073870 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.756 local terms energy: -189.157283 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -41.437 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: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -604.637979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.637979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926987 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.192 local terms energy: -177.734265 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -44.936 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: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -556.838249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016128 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -129.913 Base-Backbone interact. energy: 0.403 local terms energy: -177.720286 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -46.032 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -562.476845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.703298 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.802 local terms energy: -161.013466 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -38.388 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -521.439419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.439419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.300991 (E_RNA) where: Base-Base interactions energy: -365.801 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.282 local terms energy: -156.217965 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -34.553 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: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -722.466706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.466706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.113973 (E_RNA) where: Base-Base interactions energy: -517.676 where: short stacking energy: -189.838 Base-Backbone interact. energy: -1.037 local terms energy: -204.401742 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -57.745 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -695.448279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.448279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.631842 (E_RNA) where: Base-Base interactions energy: -482.496 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.986 local terms energy: -213.150080 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -58.086 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -689.700910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.700910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.054489 (E_RNA) where: Base-Base interactions energy: -460.980 where: short stacking energy: -180.879 Base-Backbone interact. energy: -0.685 local terms energy: -228.388947 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -57.377 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -652.265444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.265444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.951904 (E_RNA) where: Base-Base interactions energy: -458.263 where: short stacking energy: -164.186 Base-Backbone interact. energy: -2.549 local terms energy: -193.140026 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -50.151 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: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -651.253823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.253823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.210811 (E_RNA) where: Base-Base interactions energy: -459.832 where: short stacking energy: -162.881 Base-Backbone interact. energy: -1.627 local terms energy: -190.751606 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -53.801 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -608.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.729506 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -174.988 Base-Backbone interact. energy: 1.756 local terms energy: -185.978053 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -48.489 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: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -589.910464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137248 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.513 local terms energy: -190.393749 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -45.210 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -563.235397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509425 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -154.262 Base-Backbone interact. energy: 0.030 local terms energy: -151.261406 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -40.151 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: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -542.117090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.117090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.292447 (E_RNA) where: Base-Base interactions energy: -369.018 where: short stacking energy: -138.845 Base-Backbone interact. energy: 1.936 local terms energy: -175.210299 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -36.288 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -509.357249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.357249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.196070 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -128.439 Base-Backbone interact. energy: 1.025 local terms energy: -153.666022 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.839 (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: 486 Temperature: 0.900000 Total energy: -737.734851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.734851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.476085 (E_RNA) where: Base-Base interactions energy: -535.609 where: short stacking energy: -192.608 Base-Backbone interact. energy: -1.067 local terms energy: -202.801015 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 1.741 (S_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: 486 Temperature: 0.950000 Total energy: -699.232925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.232925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.056943 (E_RNA) where: Base-Base interactions energy: -490.218 where: short stacking energy: -185.169 Base-Backbone interact. energy: -0.655 local terms energy: -209.183519 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -673.814612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.814612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.540232 (E_RNA) where: Base-Base interactions energy: -463.072 where: short stacking energy: -170.801 Base-Backbone interact. energy: -1.683 local terms energy: -209.785461 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -48.317 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -667.864322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.864322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.490112 (E_RNA) where: Base-Base interactions energy: -467.616 where: short stacking energy: -168.841 Base-Backbone interact. energy: 0.073 local terms energy: -200.947246 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -52.556 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: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -638.507139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.507139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.196770 (E_RNA) where: Base-Base interactions energy: -458.440 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.787 local terms energy: -179.969681 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -45.496 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: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -642.135489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.135489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.782921 (E_RNA) where: Base-Base interactions energy: -454.504 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.325 local terms energy: -187.953558 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -43.492 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: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -569.778864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.434992 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.075 local terms energy: -171.984852 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.487 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: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -574.717409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639076 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -145.905 Base-Backbone interact. energy: -1.456 local terms energy: -172.939835 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.922 (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: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -546.516231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971369 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -150.317 Base-Backbone interact. energy: -1.171 local terms energy: -164.074023 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -40.307 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -528.737373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.583273 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -129.651 Base-Backbone interact. energy: 0.202 local terms energy: -160.936064 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -39.351 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: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -730.153026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.153026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.582798 (E_RNA) where: Base-Base interactions energy: -521.973 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.494 local terms energy: -209.116049 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -690.973168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.973168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.353102 (E_RNA) where: Base-Base interactions energy: -477.127 where: short stacking energy: -181.332 Base-Backbone interact. energy: -1.628 local terms energy: -212.598048 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -57.144 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -700.761789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.761789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.617007 (E_RNA) where: Base-Base interactions energy: -496.204 where: short stacking energy: -170.832 Base-Backbone interact. energy: 5.214 local terms energy: -210.627633 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -47.117 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: 487 Temperature: 1.050000 Total energy: -627.130995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.130995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.328696 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.769 local terms energy: -202.828208 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 1.198 (S_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: 487 Temperature: 1.100000 Total energy: -637.951716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.951716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.095057 (E_RNA) where: Base-Base interactions energy: -449.310 where: short stacking energy: -167.114 Base-Backbone interact. energy: -1.570 local terms energy: -189.214896 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 2.143 (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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -588.926348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.937973 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -147.195 Base-Backbone interact. energy: 2.687 local terms energy: -176.882553 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -32.462 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -619.141630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.141630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.834808 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -160.440 Base-Backbone interact. energy: -2.012 local terms energy: -192.721234 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -46.969 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: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -581.692594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646364 (E_RNA) where: Base-Base interactions energy: -411.892 where: short stacking energy: -157.480 Base-Backbone interact. energy: 0.095 local terms energy: -170.849622 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -43.479 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -523.635732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.635732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.747951 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.535 local terms energy: -165.212638 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -32.579 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: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -481.837155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.837155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.864171 (E_RNA) where: Base-Base interactions energy: -330.408 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.674 local terms energy: -154.781922 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -28.839 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: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -710.318139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.318139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.809049 (E_RNA) where: Base-Base interactions energy: -510.452 where: short stacking energy: -173.954 Base-Backbone interact. energy: -1.138 local terms energy: -199.218871 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -51.480 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: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -685.750562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.750562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.428830 (E_RNA) where: Base-Base interactions energy: -467.061 where: short stacking energy: -174.161 Base-Backbone interact. energy: 1.470 local terms energy: -220.837436 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.678 (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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -698.516999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.516999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.834363 (E_RNA) where: Base-Base interactions energy: -490.342 where: short stacking energy: -172.709 Base-Backbone interact. energy: -1.688 local terms energy: -206.804223 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -49.116 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: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -659.752456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.752456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.721660 (E_RNA) where: Base-Base interactions energy: -476.587 where: short stacking energy: -174.344 Base-Backbone interact. energy: -0.441 local terms energy: -183.694029 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -47.785 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -619.274183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.274183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.811495 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.768 local terms energy: -186.911481 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -35.009 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: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -632.013550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.013550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.332797 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -164.658 Base-Backbone interact. energy: -1.848 local terms energy: -194.902577 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -57.008 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: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -613.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.760694 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.726 local terms energy: -178.441988 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -52.342 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -553.695444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.429376 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -151.855 Base-Backbone interact. energy: -1.233 local terms energy: -151.800336 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 1.734 (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: 488 Temperature: 1.300000 Total energy: -541.569409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.569409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589748 (E_RNA) where: Base-Base interactions energy: -379.808 where: short stacking energy: -144.006 Base-Backbone interact. energy: 1.028 local terms energy: -163.809426 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -28.801 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: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -459.534661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.534661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.007058 (E_RNA) where: Base-Base interactions energy: -325.265 where: short stacking energy: -113.496 Base-Backbone interact. energy: 4.105 local terms energy: -153.847106 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 15.472 (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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -721.339924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.339924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.501305 (E_RNA) where: Base-Base interactions energy: -496.905 where: short stacking energy: -183.872 Base-Backbone interact. energy: -1.479 local terms energy: -224.117454 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -61.182 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -711.586022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.586022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.350237 (E_RNA) where: Base-Base interactions energy: -492.906 where: short stacking energy: -182.841 Base-Backbone interact. energy: -1.379 local terms energy: -218.065466 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -56.541 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -670.794532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.794532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.811212 (E_RNA) where: Base-Base interactions energy: -464.930 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.906 local terms energy: -205.974659 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -56.759 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: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -673.812938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.812938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.740841 (E_RNA) where: Base-Base interactions energy: -468.288 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.648 local terms energy: -205.804370 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.928 (S_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: 489 Temperature: 1.100000 Total energy: -619.152621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.152621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.626578 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.432 local terms energy: -194.892197 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 1.474 (S_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: 489 Temperature: 1.150000 Total energy: -612.385947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.385947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.159133 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.230 local terms energy: -181.942226 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -44.307 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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -607.819730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534247 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -166.334 Base-Backbone interact. energy: -1.236 local terms energy: -177.538510 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -44.689 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -558.263082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540093 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -153.694 Base-Backbone interact. energy: -1.141 local terms energy: -157.617920 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 2.277 (S_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: 489 Temperature: 1.300000 Total energy: -538.825831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.590298 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.384 local terms energy: -171.238528 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -41.318 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -456.883233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.883233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.184862 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.347 local terms energy: -149.843339 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 6.302 (S_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: -723.125866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.125866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.313575 (E_RNA) where: Base-Base interactions energy: -503.044 where: short stacking energy: -189.306 Base-Backbone interact. energy: -1.554 local terms energy: -218.716483 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -55.077 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -717.193882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.193882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.793665 (E_RNA) where: Base-Base interactions energy: -503.687 where: short stacking energy: -187.763 Base-Backbone interact. energy: -2.196 local terms energy: -212.910399 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -52.818 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: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -669.746192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.746192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.728796 (E_RNA) where: Base-Base interactions energy: -471.615 where: short stacking energy: -174.658 Base-Backbone interact. energy: -1.204 local terms energy: -198.909562 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -56.782 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. 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: -647.472950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.472950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.350592 (E_RNA) where: Base-Base interactions energy: -456.202 where: short stacking energy: -171.817 Base-Backbone interact. energy: 0.800 local terms energy: -192.947922 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -49.390 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -629.302859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.302859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.846671 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.390 local terms energy: -202.342985 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -49.360 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: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -629.171039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.171039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.837265 (E_RNA) where: Base-Base interactions energy: -454.788 where: short stacking energy: -154.851 Base-Backbone interact. energy: 0.097 local terms energy: -175.146023 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -45.969 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -584.656309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.656309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239224 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.431 local terms energy: -182.933537 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 2.583 (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: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -571.997624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.997624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454476 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -145.375 Base-Backbone interact. energy: -1.573 local terms energy: -181.792267 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.457 (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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -516.898458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.898458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.144235 (E_RNA) where: Base-Base interactions energy: -349.954 where: short stacking energy: -128.988 Base-Backbone interact. energy: 0.137 local terms energy: -168.328027 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -32.357 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -488.113686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.113686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.492224 (E_RNA) where: Base-Base interactions energy: -329.801 where: short stacking energy: -125.823 Base-Backbone interact. energy: 1.388 local terms energy: -162.079249 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -32.149 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -721.616960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.616960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.052917 (E_RNA) where: Base-Base interactions energy: -501.455 where: short stacking energy: -188.492 Base-Backbone interact. energy: -0.625 local terms energy: -219.972438 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -58.082 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: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -701.479345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.479345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.711265 (E_RNA) where: Base-Base interactions energy: -487.383 where: short stacking energy: -182.194 Base-Backbone interact. energy: -1.254 local terms energy: -213.074242 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -48.276 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: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -705.661864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.661864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.907663 (E_RNA) where: Base-Base interactions energy: -487.327 where: short stacking energy: -188.280 Base-Backbone interact. energy: -2.580 local terms energy: -217.000059 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -56.280 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -658.453049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.453049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.643978 (E_RNA) where: Base-Base interactions energy: -458.385 where: short stacking energy: -161.371 Base-Backbone interact. energy: -1.282 local terms energy: -198.977517 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -44.560 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -619.725928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.725928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.195633 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.849 local terms energy: -181.542285 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -44.747 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -628.738090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.738090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.438218 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.432 local terms energy: -201.264530 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.700 (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: 491 Temperature: 1.200000 Total energy: -556.337241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.682441 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -138.299 Base-Backbone interact. energy: -1.151 local terms energy: -166.024612 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.345 (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: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -589.229792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737645 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -156.337 Base-Backbone interact. energy: -1.520 local terms energy: -177.742226 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -43.910 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -556.218294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781996 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -144.593 Base-Backbone interact. energy: -2.352 local terms energy: -156.665840 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 1.564 (S_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: 491 Temperature: 1.350000 Total energy: -431.193296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.193296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.384778 (E_RNA) where: Base-Base interactions energy: -298.384 where: short stacking energy: -121.291 Base-Backbone interact. energy: 0.599 local terms energy: -143.599075 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 10.191 (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: 492 Temperature: 0.900000 Total energy: -721.012043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.012043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.242203 (E_RNA) where: Base-Base interactions energy: -500.268 where: short stacking energy: -190.637 Base-Backbone interact. energy: -1.662 local terms energy: -219.312066 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -56.886 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: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -698.413085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.413085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.944180 (E_RNA) where: Base-Base interactions energy: -490.422 where: short stacking energy: -179.374 Base-Backbone interact. energy: 1.443 local terms energy: -209.965238 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -50.141 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: 492 Temperature: 1.000000 Total energy: -678.067552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.067552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.766806 (E_RNA) where: Base-Base interactions energy: -470.554 where: short stacking energy: -181.286 Base-Backbone interact. energy: 2.719 local terms energy: -210.932027 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -674.605183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.605183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.180325 (E_RNA) where: Base-Base interactions energy: -468.300 where: short stacking energy: -170.269 Base-Backbone interact. energy: -2.834 local terms energy: -204.045564 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -54.132 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -639.543891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.543891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.925714 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -166.616 Base-Backbone interact. energy: 1.281 local terms energy: -198.141722 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -622.760388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.760388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.477674 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -162.870 Base-Backbone interact. energy: 0.996 local terms energy: -199.469876 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -47.143 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: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -602.571439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.571439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450611 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -156.291 Base-Backbone interact. energy: 2.509 local terms energy: -184.073721 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -540.295310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.295310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160262 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -152.571 Base-Backbone interact. energy: 0.555 local terms energy: -169.521707 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -45.846 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: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -540.556565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.556565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627752 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -140.686 Base-Backbone interact. energy: 1.393 local terms energy: -178.008132 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 2.071 (S_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: 492 Temperature: 1.350000 Total energy: -500.379075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.379075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.471197 (E_RNA) where: Base-Base interactions energy: -342.251 where: short stacking energy: -132.577 Base-Backbone interact. energy: -1.306 local terms energy: -162.914183 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -38.904 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -735.740311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.740311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.326495 (E_RNA) where: Base-Base interactions energy: -520.688 where: short stacking energy: -172.290 Base-Backbone interact. energy: -1.094 local terms energy: -214.544227 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -51.661 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: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -695.699538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.699538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.726762 (E_RNA) where: Base-Base interactions energy: -492.283 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.858 local terms energy: -203.586071 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -51.335 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -693.331486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.331486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.471361 (E_RNA) where: Base-Base interactions energy: -493.736 where: short stacking energy: -186.053 Base-Backbone interact. energy: -1.275 local terms energy: -198.460868 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -669.135199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.135199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.621761 (E_RNA) where: Base-Base interactions energy: -456.656 where: short stacking energy: -163.495 Base-Backbone interact. energy: -1.828 local terms energy: -212.137629 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -55.179 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -646.729749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.729749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.191144 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -166.863 Base-Backbone interact. energy: 0.058 local terms energy: -203.185285 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -49.310 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -613.670210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.670210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.572226 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.901 local terms energy: -174.530883 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -596.706786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265764 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -172.593 Base-Backbone interact. energy: -1.239 local terms energy: -183.126925 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -53.320 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: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -552.365715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.365715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.456789 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.426 local terms energy: -174.424731 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -542.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.778962 (E_RNA) where: Base-Base interactions energy: -361.603 where: short stacking energy: -139.451 Base-Backbone interact. energy: -1.734 local terms energy: -179.441977 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -41.882 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -466.478742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.478742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.555203 (E_RNA) where: Base-Base interactions energy: -317.348 where: short stacking energy: -130.590 Base-Backbone interact. energy: -1.552 local terms energy: -157.655165 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 10.076 (S_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: -715.064557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.064557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.628002 (E_RNA) where: Base-Base interactions energy: -493.281 where: short stacking energy: -188.927 Base-Backbone interact. energy: -0.678 local terms energy: -221.668986 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -55.793 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -706.052605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.052605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.094338 (E_RNA) where: Base-Base interactions energy: -507.504 where: short stacking energy: -186.563 Base-Backbone interact. energy: 0.436 local terms energy: -200.026365 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -52.436 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: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -686.218021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.218021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.251371 (E_RNA) where: Base-Base interactions energy: -483.872 where: short stacking energy: -181.220 Base-Backbone interact. energy: -0.042 local terms energy: -203.337857 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 1.033 (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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -664.261072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.261072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.016685 (E_RNA) where: Base-Base interactions energy: -473.664 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.242 local terms energy: -191.110882 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.199 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: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -637.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.272069 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.844 local terms energy: -203.794430 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -50.310 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: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -615.066178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.909437 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.577 local terms energy: -196.315284 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -44.696 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -552.732586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263962 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -144.298 Base-Backbone interact. energy: 0.449 local terms energy: -163.787118 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -36.286 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: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -585.381139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709383 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -166.097 Base-Backbone interact. energy: 1.548 local terms energy: -172.156783 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -44.078 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: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -505.884274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.884274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.722589 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -131.852 Base-Backbone interact. energy: -1.066 local terms energy: -155.341539 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 5.838 (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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -536.313847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.313847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.759055 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -153.769 Base-Backbone interact. energy: -1.889 local terms energy: -161.236678 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -33.872 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: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -737.331608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.331608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.101475 (E_RNA) where: Base-Base interactions energy: -519.725 where: short stacking energy: -181.933 Base-Backbone interact. energy: -0.990 local terms energy: -217.386204 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -712.399724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.399724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.589060 (E_RNA) where: Base-Base interactions energy: -475.103 where: short stacking energy: -182.356 Base-Backbone interact. energy: -1.643 local terms energy: -236.842924 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: 1.189 (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: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -698.945471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.945471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.267343 (E_RNA) where: Base-Base interactions energy: -487.351 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.878 local terms energy: -211.038384 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -58.000 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: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -644.596670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.596670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.521517 (E_RNA) where: Base-Base interactions energy: -446.889 where: short stacking energy: -167.591 Base-Backbone interact. energy: 0.415 local terms energy: -199.047843 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -43.353 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -638.257929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.257929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.634281 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.305 local terms energy: -197.406899 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -47.484 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -620.241185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.241185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.564951 (E_RNA) where: Base-Base interactions energy: -428.910 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.345 local terms energy: -192.310312 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -46.943 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: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -576.216484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901428 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.862 local terms energy: -185.421903 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -41.630 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: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -606.138648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.927348 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -157.028 Base-Backbone interact. energy: 0.233 local terms energy: -186.489795 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -45.839 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: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -500.408431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.408431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.463725 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -138.131 Base-Backbone interact. energy: -0.876 local terms energy: -159.853515 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 10.055 (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: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -521.293834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.293834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866391 (E_RNA) where: Base-Base interactions energy: -359.074 where: short stacking energy: -138.135 Base-Backbone interact. energy: 3.340 local terms energy: -167.131759 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -39.371 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: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -717.320488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.320488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.641982 (E_RNA) where: Base-Base interactions energy: -489.775 where: short stacking energy: -199.459 Base-Backbone interact. energy: 0.240 local terms energy: -228.107321 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -56.016 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -704.941490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.941490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.521377 (E_RNA) where: Base-Base interactions energy: -496.229 where: short stacking energy: -189.997 Base-Backbone interact. energy: 0.229 local terms energy: -209.521813 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -54.048 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -674.286245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.286245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.822043 (E_RNA) where: Base-Base interactions energy: -462.977 where: short stacking energy: -178.272 Base-Backbone interact. energy: -2.163 local terms energy: -209.682438 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.536 (S_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: 496 Temperature: 1.050000 Total energy: -671.316776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.316776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.488691 (E_RNA) where: Base-Base interactions energy: -473.765 where: short stacking energy: -183.167 Base-Backbone interact. energy: -0.567 local terms energy: -198.156471 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -48.406 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: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -635.404672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.404672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.687182 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.908 local terms energy: -198.027202 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -56.499 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: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -649.336317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.336317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.738656 (E_RNA) where: Base-Base interactions energy: -449.487 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.655 local terms energy: -199.596976 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -48.897 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: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -598.316466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.363916 (E_RNA) where: Base-Base interactions energy: -403.760 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.229 local terms energy: -197.374268 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -46.581 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: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -569.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007302 (E_RNA) where: Base-Base interactions energy: -398.676 where: short stacking energy: -169.996 Base-Backbone interact. energy: 0.871 local terms energy: -172.202195 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.095 (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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -534.639212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.639212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132014 (E_RNA) where: Base-Base interactions energy: -351.151 where: short stacking energy: -123.881 Base-Backbone interact. energy: -1.523 local terms energy: -184.457855 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 2.493 (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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -471.433624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.774052 (E_RNA) where: Base-Base interactions energy: -320.175 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.665 local terms energy: -154.934066 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -717.840035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.840035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.214863 (E_RNA) where: Base-Base interactions energy: -497.404 where: short stacking energy: -189.389 Base-Backbone interact. energy: -2.593 local terms energy: -218.218522 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -59.112 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -687.609128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.609128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.761007 (E_RNA) where: Base-Base interactions energy: -495.107 where: short stacking energy: -171.934 Base-Backbone interact. energy: 1.325 local terms energy: -193.979456 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -48.854 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -702.629511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.629511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.397459 (E_RNA) where: Base-Base interactions energy: -495.247 where: short stacking energy: -190.893 Base-Backbone interact. energy: 3.564 local terms energy: -211.714747 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -48.513 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: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -680.334044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.334044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.974410 (E_RNA) where: Base-Base interactions energy: -477.746 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.367 local terms energy: -203.861555 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -55.535 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: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -647.592099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.592099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.010118 (E_RNA) where: Base-Base interactions energy: -452.772 where: short stacking energy: -167.202 Base-Backbone interact. energy: 0.600 local terms energy: -195.838039 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -638.483246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.483246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.390926 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -161.578 Base-Backbone interact. energy: 0.696 local terms energy: -201.838378 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.684 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: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -589.354054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.409132 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -153.766 Base-Backbone interact. energy: -2.496 local terms energy: -181.103394 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.276 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: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -549.414552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.414552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933251 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.061 local terms energy: -173.410453 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.185 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: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -530.107374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.107374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781962 (E_RNA) where: Base-Base interactions energy: -365.036 where: short stacking energy: -138.330 Base-Backbone interact. energy: -1.565 local terms energy: -166.181060 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -32.982 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -493.970807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.970807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.188111 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -121.292 Base-Backbone interact. energy: 3.229 local terms energy: -166.743364 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 4.217 (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/trnI-80eb61df_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE